From a4542f846feb085c81b1062090fe2c459e4a0fe8 Mon Sep 17 00:00:00 2001 From: tlfobe Date: Tue, 17 Sep 2024 14:44:37 -0600 Subject: [PATCH] updated topology_manager --- .../system/mop_tetramer_system.gro | 3370 +++++++++++++++++ .../system/mop_tetramer_system.top | 2295 +++++++++++ .../system/mop_tetramer_system_hmr.top | 2295 +++++++++++ .../data/topology_manager/top_manager.pkl | Bin 877 -> 908 bytes 4 files changed, 7960 insertions(+) create mode 100644 terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system.gro create mode 100644 terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system.top create mode 100644 terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system_hmr.top diff --git a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system.gro b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system.gro new file mode 100644 index 0000000..0f0cbb2 --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system.gro @@ -0,0 +1,3370 @@ +Generated by Interchange +3367 + 1mop_t C 1 2.633 1.213 0.845 + 1mop_t O 2 2.719 1.121 0.837 + 1mop_t C 3 2.680 1.344 0.898 + 1mop_t C 4 2.591 1.462 0.908 + 1mop_t C 5 2.637 1.593 0.954 + 1mop_t C 6 2.775 1.614 0.999 + 1mop_t C 7 2.825 1.745 1.048 + 1mop_t C 8 2.761 1.821 1.161 + 1mop_t C 9 2.813 1.956 1.193 + 1mop_t C 10 2.931 2.010 1.128 + 1mop_t O 11 2.972 2.132 1.174 + 1mop_t C 12 3.081 2.194 1.109 + 1mop_t C 13 2.998 1.934 1.025 + 1mop_t C 14 2.946 1.804 0.986 + 1mop_t C 15 2.649 1.769 1.241 + 1mop_t C 16 2.658 1.641 1.313 + 1mop_t C 17 2.544 1.588 1.388 + 1mop_t C 18 2.420 1.662 1.394 + 1mop_t C 19 2.406 1.789 1.321 + 1mop_t C 20 2.520 1.840 1.245 + 1mop_t C 21 2.270 1.857 1.305 + 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2MOL1 H 1792 4.542 2.743 2.950 + 2MOL1 C 1793 2.344 4.528 3.521 + 2MOL1 Cl 1794 2.379 4.382 3.615 + 2MOL1 H 1795 2.370 4.616 3.581 + 2MOL1 H 1796 2.404 4.527 3.430 + 2MOL1 H 1797 2.238 4.530 3.497 + 2MOL1 C 1798 3.561 2.265 0.913 + 2MOL1 Cl 1799 3.451 2.180 0.804 + 2MOL1 H 1800 3.566 2.370 0.883 + 2MOL1 H 1801 3.524 2.257 1.015 + 2MOL1 H 1802 3.660 2.220 0.906 + 2MOL1 C 1803 2.320 2.085 2.721 + 2MOL1 Cl 1804 2.270 2.245 2.664 + 2MOL1 H 1805 2.391 2.042 2.650 + 2MOL1 H 1806 2.368 2.095 2.819 + 2MOL1 H 1807 2.232 2.021 2.729 + 2MOL1 C 1808 2.965 2.946 3.478 + 2MOL1 Cl 1809 2.915 2.847 3.616 + 2MOL1 H 1810 2.878 2.966 3.415 + 2MOL1 H 1811 3.006 3.041 3.515 + 2MOL1 H 1812 3.041 2.893 3.421 + 2MOL1 C 1813 5.025 1.898 1.668 + 2MOL1 Cl 1814 5.031 1.942 1.839 + 2MOL1 H 1815 4.970 1.803 1.658 + 2MOL1 H 1816 4.974 1.976 1.612 + 2MOL1 H 1817 5.127 1.885 1.630 + 2MOL1 C 1818 1.637 1.347 3.603 + 2MOL1 Cl 1819 1.682 1.516 3.626 + 2MOL1 H 1820 1.700 1.284 3.667 + 2MOL1 H 1821 1.532 1.334 3.631 + 2MOL1 H 1822 1.651 1.320 3.499 + 2MOL1 C 1823 3.445 4.196 2.245 + 2MOL1 Cl 1824 3.352 4.153 2.101 + 2MOL1 H 1825 3.391 4.274 2.300 + 2MOL1 H 1826 3.458 4.108 2.308 + 2MOL1 H 1827 3.543 4.234 2.214 + 2MOL1 C 1828 2.067 3.581 0.445 + 2MOL1 Cl 1829 2.044 3.560 0.619 + 2MOL1 H 1830 2.090 3.685 0.424 + 2MOL1 H 1831 2.149 3.517 0.411 + 2MOL1 H 1832 1.974 3.553 0.393 + 2MOL1 C 1833 4.667 2.125 3.249 + 2MOL1 Cl 1834 4.538 2.192 3.350 + 2MOL1 H 1835 4.629 2.111 3.147 + 2MOL1 H 1836 4.751 2.195 3.248 + 2MOL1 H 1837 4.699 2.029 3.290 + 2MOL1 C 1838 2.343 3.927 1.434 + 2MOL1 Cl 1839 2.484 3.882 1.337 + 2MOL1 H 1840 2.254 3.881 1.391 + 2MOL1 H 1841 2.358 3.891 1.536 + 2MOL1 H 1842 2.333 4.036 1.434 + 2MOL1 C 1843 1.053 4.943 4.814 + 2MOL1 Cl 1844 0.966 4.792 4.839 + 2MOL1 H 1845 1.028 5.012 4.895 + 2MOL1 H 1846 1.160 4.923 4.814 + 2MOL1 H 1847 1.023 4.986 4.718 + 2MOL1 C 1848 3.626 3.203 3.739 + 2MOL1 Cl 1849 3.747 3.153 3.620 + 2MOL1 H 1850 3.531 3.222 3.687 + 2MOL1 H 1851 3.613 3.124 3.813 + 2MOL1 H 1852 3.660 3.295 3.788 + 2MOL1 C 1853 3.781 3.850 1.204 + 2MOL1 Cl 1854 3.791 3.695 1.289 + 2MOL1 H 1855 3.812 3.930 1.271 + 2MOL1 H 1856 3.847 3.846 1.117 + 2MOL1 H 1857 3.678 3.866 1.171 + 2MOL1 C 1858 2.493 1.261 3.972 + 2MOL1 Cl 1859 2.410 1.130 3.887 + 2MOL1 H 1860 2.512 1.343 3.902 + 2MOL1 H 1861 2.430 1.296 4.054 + 2MOL1 H 1862 2.588 1.224 4.012 + 2MOL1 C 1863 2.131 3.603 4.878 + 2MOL1 Cl 1864 2.104 3.777 4.897 + 2MOL1 H 1865 2.227 3.577 4.921 + 2MOL1 H 1866 2.051 3.549 4.930 + 2MOL1 H 1867 2.130 3.578 4.772 + 2MOL1 C 1868 4.348 3.813 3.147 + 2MOL1 Cl 1869 4.448 3.794 3.291 + 2MOL1 H 1870 4.251 3.854 3.176 + 2MOL1 H 1871 4.398 3.882 3.078 + 2MOL1 H 1872 4.336 3.716 3.099 + 2MOL1 C 1873 2.471 5.220 4.760 + 2MOL1 Cl 1874 2.324 5.317 4.769 + 2MOL1 H 1875 2.523 5.243 4.666 + 2MOL1 H 1876 2.536 5.245 4.845 + 2MOL1 H 1877 2.445 5.114 4.763 + 2MOL1 C 1878 3.080 1.562 5.017 + 2MOL1 Cl 1879 3.158 1.714 4.972 + 2MOL1 H 1880 2.973 1.570 4.997 + 2MOL1 H 1881 3.123 1.481 4.958 + 2MOL1 H 1882 3.097 1.544 5.124 + 2MOL1 C 1883 0.616 0.608 4.124 + 2MOL1 Cl 1884 0.767 0.582 4.035 + 2MOL1 H 1885 0.536 0.550 4.076 + 2MOL1 H 1886 0.629 0.575 4.227 + 2MOL1 H 1887 0.591 0.714 4.121 + 2MOL1 C 1888 3.562 0.921 1.994 + 2MOL1 Cl 1889 3.632 0.759 2.001 + 2MOL1 H 1890 3.586 0.974 2.086 + 2MOL1 H 1891 3.604 0.974 1.908 + 2MOL1 H 1892 3.454 0.913 1.983 + 2MOL1 C 1893 2.855 0.102 2.550 + 2MOL1 Cl 1894 2.703 0.165 2.484 + 2MOL1 H 1895 2.926 0.088 2.468 + 2MOL1 H 1896 2.895 0.174 2.622 + 2MOL1 H 1897 2.836 0.007 2.599 + 2MOL1 C 1898 2.691 4.599 2.507 + 2MOL1 Cl 1899 2.764 4.471 2.409 + 2MOL1 H 1900 2.586 4.575 2.525 + 2MOL1 H 1901 2.745 4.607 2.601 + 2MOL1 H 1902 2.699 4.694 2.452 + 2MOL1 C 1903 0.892 0.995 2.180 + 2MOL1 Cl 1904 0.749 1.090 2.139 + 2MOL1 H 1905 0.927 0.943 2.091 + 2MOL1 H 1906 0.970 1.063 2.216 + 2MOL1 H 1907 0.867 0.923 2.258 + 2MOL1 C 1908 2.378 4.348 3.203 + 2MOL1 Cl 1909 2.428 4.215 3.098 + 2MOL1 H 1910 2.336 4.428 3.141 + 2MOL1 H 1911 2.304 4.312 3.274 + 2MOL1 H 1912 2.466 4.385 3.256 + 2MOL1 C 1913 4.268 1.827 4.819 + 2MOL1 Cl 1914 4.251 1.965 4.710 + 2MOL1 H 1915 4.221 1.739 4.773 + 2MOL1 H 1916 4.374 1.808 4.836 + 2MOL1 H 1917 4.218 1.850 4.914 + 2MOL1 C 1918 0.284 0.525 0.318 + 2MOL1 Cl 1919 0.405 0.456 0.210 + 2MOL1 H 1920 0.333 0.566 0.406 + 2MOL1 H 1921 0.229 0.603 0.265 + 2MOL1 H 1922 0.215 0.446 0.349 + 2MOL1 C 1923 3.947 3.876 5.175 + 2MOL1 Cl 1924 3.787 3.830 5.235 + 2MOL1 H 1925 4.022 3.812 5.223 + 2MOL1 H 1926 3.949 3.862 5.067 + 2MOL1 H 1927 3.965 3.980 5.199 + 2MOL1 C 1928 1.964 2.406 2.776 + 2MOL1 Cl 1929 2.099 2.455 2.879 + 2MOL1 H 1930 1.943 2.485 2.704 + 2MOL1 H 1931 1.990 2.314 2.724 + 2MOL1 H 1932 1.876 2.389 2.839 + 2MOL1 C 1933 2.131 4.159 1.553 + 2MOL1 Cl 1934 2.278 4.108 1.637 + 2MOL1 H 1935 2.133 4.268 1.541 + 2MOL1 H 1936 2.127 4.111 1.455 + 2MOL1 H 1937 2.044 4.130 1.613 + 2MOL1 C 1938 4.094 3.597 1.894 + 2MOL1 Cl 1939 4.013 3.582 2.051 + 2MOL1 H 1940 4.111 3.702 1.873 + 2MOL1 H 1941 4.190 3.544 1.899 + 2MOL1 H 1942 4.030 3.553 1.817 + 2MOL1 C 1943 2.591 4.634 0.545 + 2MOL1 Cl 1944 2.685 4.762 0.623 + 2MOL1 H 1945 2.523 4.590 0.618 + 2MOL1 H 1946 2.534 4.677 0.462 + 2MOL1 H 1947 2.659 4.558 0.507 + 2MOL1 C 1948 2.786 2.398 4.738 + 2MOL1 Cl 1949 2.648 2.503 4.703 + 2MOL1 H 1950 2.857 2.403 4.655 + 2MOL1 H 1951 2.834 2.431 4.830 + 2MOL1 H 1952 2.750 2.295 4.750 + 2MOL1 C 1953 1.545 3.344 2.676 + 2MOL1 Cl 1954 1.410 3.402 2.774 + 2MOL1 H 1955 1.600 3.268 2.732 + 2MOL1 H 1956 1.507 3.301 2.583 + 2MOL1 H 1957 1.612 3.428 2.653 + 2MOL1 C 1958 0.641 4.200 4.960 + 2MOL1 Cl 1959 0.636 4.265 4.796 + 2MOL1 H 1960 0.737 4.149 4.975 + 2MOL1 H 1961 0.632 4.282 5.031 + 2MOL1 H 1962 0.559 4.130 4.973 + 2MOL1 C 1963 0.235 2.392 1.843 + 2MOL1 Cl 1964 0.267 2.267 1.723 + 2MOL1 H 1965 0.174 2.471 1.797 + 2MOL1 H 1966 0.181 2.348 1.927 + 2MOL1 H 1967 0.330 2.434 1.878 + 2MOL1 C 1968 4.505 0.839 4.176 + 2MOL1 Cl 1969 4.390 0.973 4.186 + 2MOL1 H 1970 4.490 0.773 4.262 + 2MOL1 H 1971 4.487 0.784 4.084 + 2MOL1 H 1972 4.606 0.879 4.177 + 2MOL1 C 1973 4.020 1.112 0.419 + 2MOL1 Cl 1974 3.899 1.196 0.517 + 2MOL1 H 1975 4.061 1.029 0.477 + 2MOL1 H 1976 3.973 1.074 0.328 + 2MOL1 H 1977 4.100 1.181 0.394 + 2MOL1 C 1978 2.013 1.795 3.960 + 2MOL1 Cl 1979 1.857 1.848 3.894 + 2MOL1 H 1980 2.092 1.823 3.890 + 2MOL1 H 1981 2.029 1.844 4.056 + 2MOL1 H 1982 2.011 1.687 3.973 + 2MOL1 C 1983 0.196 1.874 2.041 + 2MOL1 Cl 1984 0.330 1.831 2.147 + 2MOL1 H 1985 0.114 1.913 2.101 + 2MOL1 H 1986 0.229 1.950 1.970 + 2MOL1 H 1987 0.163 1.785 1.987 + 2MOL1 C 1988 1.647 0.596 3.429 + 2MOL1 Cl 1989 1.774 0.526 3.531 + 2MOL1 H 1990 1.598 0.677 3.484 + 2MOL1 H 1991 1.693 0.636 3.338 + 2MOL1 H 1992 1.574 0.519 3.404 + 2MOL1 C 1993 2.288 4.242 1.208 + 2MOL1 Cl 1994 2.125 4.309 1.216 + 2MOL1 H 1995 2.285 4.145 1.159 + 2MOL1 H 1996 2.352 4.310 1.152 + 2MOL1 H 1997 2.327 4.230 1.310 + 2MOL1 C 1998 3.450 1.790 4.392 + 2MOL1 Cl 1999 3.489 1.645 4.300 + 2MOL1 H 2000 3.382 1.853 4.334 + 2MOL1 H 2001 3.401 1.761 4.486 + 2MOL1 H 2002 3.542 1.845 4.414 + 2MOL1 C 2003 2.220 3.783 4.207 + 2MOL1 Cl 2004 2.070 3.875 4.227 + 2MOL1 H 2005 2.286 3.805 4.291 + 2MOL1 H 2006 2.196 3.676 4.204 + 2MOL1 H 2007 2.267 3.813 4.113 + 2MOL1 C 2008 3.177 0.960 4.966 + 2MOL1 Cl 2009 3.072 1.089 5.027 + 2MOL1 H 2010 3.158 0.869 5.023 + 2MOL1 H 2011 3.155 0.943 4.861 + 2MOL1 H 2012 3.281 0.990 4.979 + 2MOL1 C 2013 3.143 2.840 2.441 + 2MOL1 Cl 2014 2.983 2.834 2.366 + 2MOL1 H 2015 3.208 2.902 2.379 + 2MOL1 H 2016 3.134 2.884 2.540 + 2MOL1 H 2017 3.183 2.739 2.447 + 2MOL1 C 2018 4.733 4.248 0.880 + 2MOL1 Cl 2019 4.783 4.202 1.043 + 2MOL1 H 2020 4.780 4.343 0.854 + 2MOL1 H 2021 4.766 4.171 0.810 + 2MOL1 H 2022 4.624 4.258 0.877 + 2MOL1 C 2023 2.124 2.871 4.468 + 2MOL1 Cl 2024 2.153 2.710 4.535 + 2MOL1 H 2025 2.204 2.938 4.500 + 2MOL1 H 2026 2.122 2.864 4.360 + 2MOL1 H 2027 2.028 2.907 4.505 + 2MOL1 C 2028 2.505 4.213 4.417 + 2MOL1 Cl 2029 2.594 4.074 4.352 + 2MOL1 H 2030 2.533 4.228 4.521 + 2MOL1 H 2031 2.531 4.302 4.359 + 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2MOL1 H 3202 1.642 3.559 3.563 + 2MOL1 C 3203 2.533 3.262 2.614 + 2MOL1 Cl 3204 2.564 3.421 2.543 + 2MOL1 H 3205 2.603 3.246 2.696 + 2MOL1 H 3206 2.431 3.259 2.652 + 2MOL1 H 3207 2.547 3.186 2.538 + 2MOL1 C 3208 1.907 2.875 0.133 + 2MOL1 Cl 3209 2.067 2.838 0.068 + 2MOL1 H 3210 1.831 2.838 0.063 + 2MOL1 H 3211 1.896 2.826 0.230 + 2MOL1 H 3212 1.897 2.983 0.144 + 2MOL1 C 3213 4.831 0.811 2.891 + 2MOL1 Cl 3214 4.947 0.864 2.770 + 2MOL1 H 3215 4.735 0.791 2.843 + 2MOL1 H 3216 4.868 0.720 2.939 + 2MOL1 H 3217 4.819 0.890 2.966 + 2MOL1 C 3218 4.892 2.045 1.255 + 2MOL1 Cl 3219 5.033 2.151 1.246 + 2MOL1 H 3220 4.805 2.103 1.287 + 2MOL1 H 3221 4.873 2.001 1.157 + 2MOL1 H 3222 4.912 1.966 1.328 + 2MOL1 C 3223 3.193 4.012 0.437 + 2MOL1 Cl 3224 3.283 4.142 0.516 + 2MOL1 H 3225 3.225 4.006 0.332 + 2MOL1 H 3226 3.214 3.918 0.488 + 2MOL1 H 3227 3.086 4.034 0.441 + 2MOL1 C 3228 2.727 4.065 3.594 + 2MOL1 Cl 3229 2.900 4.075 3.563 + 2MOL1 H 3230 2.696 3.960 3.594 + 2MOL1 H 3231 2.705 4.109 3.692 + 2MOL1 H 3232 2.673 4.119 3.516 + 2MOL1 C 3233 2.042 4.544 2.217 + 2MOL1 Cl 3234 1.906 4.656 2.228 + 2MOL1 H 3235 2.046 4.484 2.308 + 2MOL1 H 3236 2.028 4.479 2.130 + 2MOL1 H 3237 2.135 4.601 2.206 + 2MOL1 C 3238 1.526 1.705 0.701 + 2MOL1 Cl 3239 1.457 1.749 0.544 + 2MOL1 H 3240 1.593 1.784 0.734 + 2MOL1 H 3241 1.444 1.692 0.773 + 2MOL1 H 3242 1.581 1.611 0.691 + 2MOL1 C 3243 0.224 2.854 4.402 + 2MOL1 Cl 3244 0.081 2.755 4.369 + 2MOL1 H 3245 0.307 2.818 4.342 + 2MOL1 H 3246 0.202 2.958 4.376 + 2MOL1 H 3247 0.249 2.847 4.508 + 2MOL1 C 3248 0.466 1.586 4.728 + 2MOL1 Cl 3249 0.512 1.472 4.602 + 2MOL1 H 3250 0.491 1.545 4.826 + 2MOL1 H 3251 0.519 1.680 4.713 + 2MOL1 H 3252 0.358 1.603 4.723 + 2MOL1 C 3253 4.958 2.937 0.619 + 2MOL1 Cl 3254 5.067 2.850 0.510 + 2MOL1 H 3255 4.889 2.867 0.665 + 2MOL1 H 3256 5.018 2.987 0.696 + 2MOL1 H 3257 4.903 3.012 0.562 + 2MOL1 C 3258 2.240 4.228 4.829 + 2MOL1 Cl 3259 2.085 4.189 4.905 + 2MOL1 H 3260 2.311 4.259 4.906 + 2MOL1 H 3261 2.278 4.139 4.778 + 2MOL1 H 3262 2.225 4.308 4.757 + 2MOL1 C 3263 3.072 3.467 3.242 + 2MOL1 Cl 3264 3.194 3.364 3.166 + 2MOL1 H 3265 3.076 3.566 3.197 + 2MOL1 H 3266 2.973 3.423 3.227 + 2MOL1 H 3267 3.093 3.474 3.349 + 2MOL1 C 3268 3.022 4.400 0.361 + 2MOL1 Cl 3269 3.170 4.444 0.275 + 2MOL1 H 3270 2.962 4.334 0.298 + 2MOL1 H 3271 3.048 4.349 0.454 + 2MOL1 H 3272 2.965 4.491 0.383 + 2MOL1 C 3273 3.403 4.457 0.434 + 2MOL1 Cl 3274 3.264 4.418 0.537 + 2MOL1 H 3275 3.494 4.425 0.485 + 2MOL1 H 3276 3.392 4.404 0.339 + 2MOL1 H 3277 3.405 4.564 0.418 + 2MOL1 C 3278 2.412 3.766 1.031 + 2MOL1 Cl 3279 2.335 3.608 1.018 + 2MOL1 H 3280 2.459 3.774 1.130 + 2MOL1 H 3281 2.488 3.776 0.953 + 2MOL1 H 3282 2.337 3.844 1.020 + 2MOL1 C 3283 4.107 3.941 3.750 + 2MOL1 Cl 3284 4.053 3.825 3.872 + 2MOL1 H 3285 4.200 3.987 3.782 + 2MOL1 H 3286 4.122 3.888 3.655 + 2MOL1 H 3287 4.030 4.018 3.738 + 2MOL1 C 3288 5.223 4.790 4.214 + 2MOL1 Cl 3289 5.309 4.944 4.223 + 2MOL1 H 3290 5.148 4.786 4.293 + 2MOL1 H 3291 5.174 4.782 4.116 + 2MOL1 H 3292 5.294 4.708 4.227 + 2MOL1 C 3293 4.221 0.330 3.554 + 2MOL1 Cl 3294 4.133 0.381 3.410 + 2MOL1 H 3295 4.152 0.326 3.639 + 2MOL1 H 3296 4.264 0.231 3.537 + 2MOL1 H 3297 4.300 0.402 3.575 + 2MOL1 C 3298 2.430 2.674 3.454 + 2MOL1 Cl 3299 2.576 2.660 3.552 + 2MOL1 H 3300 2.354 2.727 3.511 + 2MOL1 H 3301 2.454 2.730 3.363 + 2MOL1 H 3302 2.394 2.574 3.428 + 2MOL1 C 3303 5.028 4.708 2.679 + 2MOL1 Cl 3304 5.055 4.535 2.704 + 2MOL1 H 3305 5.025 4.758 2.776 + 2MOL1 H 3306 5.109 4.749 2.619 + 2MOL1 H 3307 4.932 4.723 2.628 + 2MOL1 C 3308 2.370 0.816 2.057 + 2MOL1 Cl 3309 2.313 0.953 2.153 + 2MOL1 H 3310 2.361 0.724 2.116 + 2MOL1 H 3311 2.309 0.808 1.966 + 2MOL1 H 3312 2.475 0.832 2.030 + 2MOL1 C 3313 0.247 2.332 3.056 + 2MOL1 Cl 3314 0.235 2.295 3.229 + 2MOL1 H 3315 0.242 2.239 2.999 + 2MOL1 H 3316 0.164 2.397 3.028 + 2MOL1 H 3317 0.342 2.382 3.037 + 2MOL1 C 3318 1.081 4.058 1.084 + 2MOL1 Cl 3319 0.999 3.944 1.191 + 2MOL1 H 3320 1.179 4.017 1.057 + 2MOL1 H 3321 1.021 4.072 0.994 + 2MOL1 H 3322 1.094 4.153 1.136 + 2MOL1 C 3323 2.651 2.990 0.609 + 2MOL1 Cl 3324 2.748 2.973 0.756 + 2MOL1 H 3325 2.623 3.095 0.597 + 2MOL1 H 3326 2.710 2.957 0.523 + 2MOL1 H 3327 2.561 2.929 0.618 + 2MOL1 C 3328 0.644 0.626 0.884 + 2MOL1 Cl 3329 0.562 0.762 0.961 + 2MOL1 H 3330 0.604 0.533 0.923 + 2MOL1 H 3331 0.629 0.632 0.776 + 2MOL1 H 3332 0.751 0.632 0.906 + 2MOL1 C 3333 5.048 2.119 3.275 + 2MOL1 Cl 3334 4.941 2.021 3.174 + 2MOL1 H 3335 5.093 2.197 3.213 + 2MOL1 H 3336 4.990 2.164 3.356 + 2MOL1 H 3337 5.126 2.055 3.316 + 2MOL1 C 3338 2.521 1.009 3.506 + 2MOL1 Cl 3339 2.393 0.964 3.620 + 2MOL1 H 3340 2.618 0.993 3.554 + 2MOL1 H 3341 2.513 0.946 3.417 + 2MOL1 H 3342 2.509 1.114 3.478 + 2MOL1 C 3343 5.118 1.000 2.244 + 2MOL1 Cl 3344 4.948 0.973 2.206 + 2MOL1 H 3345 5.174 0.908 2.223 + 2MOL1 H 3346 5.156 1.082 2.183 + 2MOL1 H 3347 5.127 1.025 2.350 + 2MOL1 C 3348 3.980 0.516 4.550 + 2MOL1 Cl 3349 3.962 0.688 4.513 + 2MOL1 H 3350 3.941 0.497 4.650 + 2MOL1 H 3351 3.925 0.457 4.477 + 2MOL1 H 3352 4.086 0.490 4.547 + 2MOL1 C 3353 5.138 0.864 5.082 + 2MOL1 Cl 3354 5.010 0.800 5.186 + 2MOL1 H 3355 5.235 0.842 5.128 + 2MOL1 H 3356 5.131 0.818 4.984 + 2MOL1 H 3357 5.126 0.972 5.073 + 2MOL1 C 3358 2.942 0.556 1.487 + 2MOL1 Cl 3359 3.002 0.418 1.580 + 2MOL1 H 3360 2.886 0.622 1.553 + 2MOL1 H 3361 3.027 0.610 1.444 + 2MOL1 H 3362 2.877 0.520 1.407 + 2MOL1 C 3363 2.111 1.353 3.862 + 2MOL1 Cl 3364 2.204 1.214 3.805 + 2MOL1 H 3365 2.005 1.329 3.857 + 2MOL1 H 3366 2.140 1.375 3.965 + 2MOL1 H 3367 2.133 1.439 3.798 + 5.5400000 5.5400000 5.5400000 diff --git a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system.top b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system.top new file mode 100644 index 0000000..e5ea43e --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system.top @@ -0,0 +1,2295 @@ +[ defaults ] +; 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12.010780000000 + 92 mop_tetramer.pdb_91 1 mop_tetramer.pdb C 1 -0.093060001731 12.010780000000 + 93 mop_tetramer.pdb_92 1 mop_tetramer.pdb C 1 -0.126350000501 12.010780000000 + 94 mop_tetramer.pdb_93 1 mop_tetramer.pdb C 1 -0.006709999871 12.010780000000 + 95 mop_tetramer.pdb_94 1 mop_tetramer.pdb C 1 -0.078230001032 12.010780000000 + 96 mop_tetramer.pdb_95 1 mop_tetramer.pdb C 1 0.007180000190 12.010780000000 + 97 mop_tetramer.pdb_96 1 mop_tetramer.pdb C 1 -0.144979998469 12.010780000000 + 98 mop_tetramer.pdb_97 1 mop_tetramer.pdb C 1 0.128780007362 12.010780000000 + 99 mop_tetramer.pdb_98 1 mop_tetramer.pdb O 1 -0.324559986591 15.999430000000 + 100 mop_tetramer.pdb_99 1 mop_tetramer.pdb C 1 0.112750001252 12.010780000000 + 101 mop_tetramer.pdb_100 1 mop_tetramer.pdb C 1 -0.203250005841 12.010780000000 + 102 mop_tetramer.pdb_101 1 mop_tetramer.pdb C 1 -0.083200000226 12.010780000000 + 103 mop_tetramer.pdb_102 1 mop_tetramer.pdb C 1 -0.041760001332 12.010780000000 + 104 mop_tetramer.pdb_103 1 mop_tetramer.pdb C 1 -0.109559997916 12.010780000000 + 105 mop_tetramer.pdb_104 1 mop_tetramer.pdb C 1 -0.131150007248 12.010780000000 + 106 mop_tetramer.pdb_105 1 mop_tetramer.pdb C 1 -0.109640002251 12.010780000000 + 107 mop_tetramer.pdb_106 1 mop_tetramer.pdb C 1 -0.098559997976 12.010780000000 + 108 mop_tetramer.pdb_107 1 mop_tetramer.pdb C 1 -0.108280003071 12.010780000000 + 109 mop_tetramer.pdb_108 1 mop_tetramer.pdb C 1 0.150690004230 12.010780000000 + 110 mop_tetramer.pdb_109 1 mop_tetramer.pdb N 1 -0.565199971199 14.006720000000 + 111 mop_tetramer.pdb_110 1 mop_tetramer.pdb C 1 -0.115900002420 12.010780000000 + 112 mop_tetramer.pdb_111 1 mop_tetramer.pdb C 1 -0.126350000501 12.010780000000 + 113 mop_tetramer.pdb_112 1 mop_tetramer.pdb C 1 -0.093060001731 12.010780000000 + 114 mop_tetramer.pdb_113 1 mop_tetramer.pdb H 1 0.142780005932 1.007947000000 + 115 mop_tetramer.pdb_114 1 mop_tetramer.pdb H 1 0.139369994402 1.007947000000 + 116 mop_tetramer.pdb_115 1 mop_tetramer.pdb H 1 0.158199995756 1.007947000000 + 117 mop_tetramer.pdb_116 1 mop_tetramer.pdb H 1 0.046069998294 1.007947000000 + 118 mop_tetramer.pdb_117 1 mop_tetramer.pdb H 1 0.046069998294 1.007947000000 + 119 mop_tetramer.pdb_118 1 mop_tetramer.pdb H 1 0.046069998294 1.007947000000 + 120 mop_tetramer.pdb_119 1 mop_tetramer.pdb H 1 0.140819996595 1.007947000000 + 121 mop_tetramer.pdb_120 1 mop_tetramer.pdb H 1 0.141240000725 1.007947000000 + 122 mop_tetramer.pdb_121 1 mop_tetramer.pdb H 1 0.137549996376 1.007947000000 + 123 mop_tetramer.pdb_122 1 mop_tetramer.pdb H 1 0.138060003519 1.007947000000 + 124 mop_tetramer.pdb_123 1 mop_tetramer.pdb H 1 0.139559999108 1.007947000000 + 125 mop_tetramer.pdb_124 1 mop_tetramer.pdb H 1 0.135480001569 1.007947000000 + 126 mop_tetramer.pdb_125 1 mop_tetramer.pdb H 1 0.084780000150 1.007947000000 + 127 mop_tetramer.pdb_126 1 mop_tetramer.pdb H 1 0.309929996729 1.007947000000 + 128 mop_tetramer.pdb_127 1 mop_tetramer.pdb H 1 0.046179998666 1.007947000000 + 129 mop_tetramer.pdb_128 1 mop_tetramer.pdb H 1 0.046179998666 1.007947000000 + 130 mop_tetramer.pdb_129 1 mop_tetramer.pdb H 1 0.046179998666 1.007947000000 + 131 mop_tetramer.pdb_130 1 mop_tetramer.pdb H 1 0.139369994402 1.007947000000 + 132 mop_tetramer.pdb_131 1 mop_tetramer.pdb H 1 0.142780005932 1.007947000000 + 133 mop_tetramer.pdb_132 1 mop_tetramer.pdb C 1 0.674799978733 12.010780000000 + 134 mop_tetramer.pdb_133 1 mop_tetramer.pdb O 1 -0.609440028667 15.999430000000 + 135 mop_tetramer.pdb_134 1 mop_tetramer.pdb C 1 -0.139180004597 12.010780000000 + 136 mop_tetramer.pdb_135 1 mop_tetramer.pdb C 1 -0.092450000346 12.010780000000 + 137 mop_tetramer.pdb_136 1 mop_tetramer.pdb C 1 -0.128000006080 12.010780000000 + 138 mop_tetramer.pdb_137 1 mop_tetramer.pdb C 1 -0.005650000181 12.010780000000 + 139 mop_tetramer.pdb_138 1 mop_tetramer.pdb C 1 -0.078340001404 12.010780000000 + 140 mop_tetramer.pdb_139 1 mop_tetramer.pdb C 1 0.008179999888 12.010780000000 + 141 mop_tetramer.pdb_140 1 mop_tetramer.pdb C 1 -0.147139996290 12.010780000000 + 142 mop_tetramer.pdb_141 1 mop_tetramer.pdb C 1 0.128790006042 12.010780000000 + 143 mop_tetramer.pdb_142 1 mop_tetramer.pdb O 1 -0.325960010290 15.999430000000 + 144 mop_tetramer.pdb_143 1 mop_tetramer.pdb C 1 0.112860001624 12.010780000000 + 145 mop_tetramer.pdb_144 1 mop_tetramer.pdb C 1 -0.202140003443 12.010780000000 + 146 mop_tetramer.pdb_145 1 mop_tetramer.pdb C 1 -0.083439998329 12.010780000000 + 147 mop_tetramer.pdb_146 1 mop_tetramer.pdb C 1 -0.044980000705 12.010780000000 + 148 mop_tetramer.pdb_147 1 mop_tetramer.pdb C 1 -0.108110003173 12.010780000000 + 149 mop_tetramer.pdb_148 1 mop_tetramer.pdb C 1 -0.135409995914 12.010780000000 + 150 mop_tetramer.pdb_149 1 mop_tetramer.pdb C 1 -0.101049996912 12.010780000000 + 151 mop_tetramer.pdb_150 1 mop_tetramer.pdb C 1 -0.112199999392 12.010780000000 + 152 mop_tetramer.pdb_151 1 mop_tetramer.pdb C 1 -0.099840000272 12.010780000000 + 153 mop_tetramer.pdb_152 1 mop_tetramer.pdb C 1 0.162430003285 12.010780000000 + 154 mop_tetramer.pdb_153 1 mop_tetramer.pdb N 1 -0.556460022926 14.006720000000 + 155 mop_tetramer.pdb_154 1 mop_tetramer.pdb C 1 -0.104039996862 12.010780000000 + 156 mop_tetramer.pdb_155 1 mop_tetramer.pdb C 1 -0.128000006080 12.010780000000 + 157 mop_tetramer.pdb_156 1 mop_tetramer.pdb C 1 -0.092450000346 12.010780000000 + 158 mop_tetramer.pdb_157 1 mop_tetramer.pdb H 1 0.146270006895 1.007947000000 + 159 mop_tetramer.pdb_158 1 mop_tetramer.pdb H 1 0.140059992671 1.007947000000 + 160 mop_tetramer.pdb_159 1 mop_tetramer.pdb H 1 0.157370001078 1.007947000000 + 161 mop_tetramer.pdb_160 1 mop_tetramer.pdb H 1 0.045960001647 1.007947000000 + 162 mop_tetramer.pdb_161 1 mop_tetramer.pdb H 1 0.045960001647 1.007947000000 + 163 mop_tetramer.pdb_162 1 mop_tetramer.pdb H 1 0.045960001647 1.007947000000 + 164 mop_tetramer.pdb_163 1 mop_tetramer.pdb H 1 0.141990005970 1.007947000000 + 165 mop_tetramer.pdb_164 1 mop_tetramer.pdb H 1 0.142240002751 1.007947000000 + 166 mop_tetramer.pdb_165 1 mop_tetramer.pdb H 1 0.134470000863 1.007947000000 + 167 mop_tetramer.pdb_166 1 mop_tetramer.pdb H 1 0.132420003414 1.007947000000 + 168 mop_tetramer.pdb_167 1 mop_tetramer.pdb H 1 0.143010005355 1.007947000000 + 169 mop_tetramer.pdb_168 1 mop_tetramer.pdb H 1 0.133359998465 1.007947000000 + 170 mop_tetramer.pdb_169 1 mop_tetramer.pdb H 1 0.086429998279 1.007947000000 + 171 mop_tetramer.pdb_170 1 mop_tetramer.pdb H 1 0.324490010738 1.007947000000 + 172 mop_tetramer.pdb_171 1 mop_tetramer.pdb H 1 0.047350000590 1.007947000000 + 173 mop_tetramer.pdb_172 1 mop_tetramer.pdb H 1 0.047350000590 1.007947000000 + 174 mop_tetramer.pdb_173 1 mop_tetramer.pdb H 1 0.047350000590 1.007947000000 + 175 mop_tetramer.pdb_174 1 mop_tetramer.pdb H 1 0.140059992671 1.007947000000 + 176 mop_tetramer.pdb_175 1 mop_tetramer.pdb H 1 0.146270006895 1.007947000000 + 177 mop_tetramer.pdb_176 1 mop_tetramer.pdb C 1 0.124250002205 12.010780000000 + 178 mop_tetramer.pdb_177 1 mop_tetramer.pdb O 1 -0.428999990225 15.999430000000 + 179 mop_tetramer.pdb_178 1 mop_tetramer.pdb H 1 0.051029998809 1.007947000000 + 180 mop_tetramer.pdb_179 1 mop_tetramer.pdb H 1 0.051029998809 1.007947000000 + 181 mop_tetramer.pdb_180 1 mop_tetramer.pdb H 1 0.051029998809 1.007947000000 + 182 mop_tetramer.pdb_181 1 mop_tetramer.pdb C 1 -0.115350000560 12.010780000000 + 183 mop_tetramer.pdb_182 1 mop_tetramer.pdb C 1 0.189099997282 12.010780000000 + 184 mop_tetramer.pdb_183 1 mop_tetramer.pdb C 1 -0.115350000560 12.010780000000 + 185 mop_tetramer.pdb_184 1 mop_tetramer.pdb C 1 -0.115350000560 12.010780000000 + 186 mop_tetramer.pdb_185 1 mop_tetramer.pdb O 1 -0.449759989977 15.999430000000 + 187 mop_tetramer.pdb_186 1 mop_tetramer.pdb C 1 0.754620015621 12.010780000000 + 188 mop_tetramer.pdb_187 1 mop_tetramer.pdb O 1 -0.603890001774 15.999430000000 + 189 mop_tetramer.pdb_188 1 mop_tetramer.pdb H 1 0.052220001817 1.007947000000 + 190 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1.007947000000 + 5 MOL1_4 2 MOL1 H 1 0.058429999650 1.007947000000 + +[ pairs ] +;ai aj funct + +[ bonds ] +;ai aj funct r k + 1 2 1 0.179147538137 144269.526418976020 + 1 3 1 0.109389949263 309655.084322414012 + 1 4 1 0.109389949263 309655.084322414012 + 1 5 1 0.109389949263 309655.084322414012 + +[ angles ] +;ai aj ak funct theta k + 4 1 5 1 115.603099953300 408.161690475075 + 3 1 4 1 115.603099953300 408.161690475075 + 2 1 5 1 116.547586263400 445.222086509286 + 2 1 4 1 116.547586263400 445.222086509286 + 2 1 3 1 116.547586263400 445.222086509286 + 3 1 5 1 115.603099953300 408.161690475075 + +[ dihedrals ] +;ai aj ak al funct phi k + +[ settles ] +;i funct dOH dHH + + +[ exclusions ] +;ai aj + + +[ system ] +;name +FOO + +[ molecules ] +;name number +mop_tetramer.pdb 1 +MOL1 634 + diff --git a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system_hmr.top b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system_hmr.top new file mode 100644 index 0000000..c78fc1e --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/system/mop_tetramer_system_hmr.top @@ -0,0 +1,2295 @@ +; +; File mop_tetramer_system_hmr.top was generated +; By user: lenny (1000) +; On host:DESKTOP-HTCAJ46 +; At date:Tue. September 2 14:31:44 2024 +; +; This is a standalone topology file +; +; Created by: +; ParmEd: hmr_topology, VERSION4.2.2 +; Executable: hmr_topology +; Library dir: /home/lenny/miniforge3/envs/ts_env/share/gromacs/top +; Command line: +; hmr_topology -t mop_tetramer_system.top -o mop_tetramer_system_hmr.top --hmr_ratio 3 +; + +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ +1 2 yes 0.5 0.833333 + +[ atomtypes ] +; name at.num mass charge ptype sigma epsilon +mop_tetramer.pdb_0 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_1 8 15.999430 0.00000000 A 0.30398122 0.87950233 +mop_tetramer.pdb_2 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_3 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_4 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_5 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_6 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_7 6 12.010780 0.00000000 A 0.34806469 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+mop_tetramer.pdb_125 1 1.007947 0.00000000 A 0.25832257 0.068656285 +mop_tetramer.pdb_126 1 1.007947 0.00000000 A 0.11034277 0.058955969 +mop_tetramer.pdb_127 1 1.007947 0.00000000 A 0.26445434 0.066021356 +mop_tetramer.pdb_128 1 1.007947 0.00000000 A 0.26445434 0.066021356 +mop_tetramer.pdb_129 1 1.007947 0.00000000 A 0.26445434 0.066021356 +mop_tetramer.pdb_130 1 1.007947 0.00000000 A 0.25725815 0.06531786 +mop_tetramer.pdb_131 1 1.007947 0.00000000 A 0.25725815 0.06531786 +mop_tetramer.pdb_132 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_133 8 15.999430 0.00000000 A 0.30398122 0.87950233 +mop_tetramer.pdb_134 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_135 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_136 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_137 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_138 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_139 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_140 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_141 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_142 8 15.999430 0.00000000 A 0.30251065 0.70485815 +mop_tetramer.pdb_143 6 12.010780 0.00000000 A 0.33795318 0.45538912 +mop_tetramer.pdb_144 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_145 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_146 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_147 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_148 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_149 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_150 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_151 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_152 6 12.010780 0.00000000 A 0.33795318 0.45538912 +mop_tetramer.pdb_153 7 14.006720 0.00000000 A 0.3206876 0.7016213 +mop_tetramer.pdb_154 6 12.010780 0.00000000 A 0.33795318 0.45538912 +mop_tetramer.pdb_155 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_156 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_157 1 1.007947 0.00000000 A 0.25725815 0.06531786 +mop_tetramer.pdb_158 1 1.007947 0.00000000 A 0.25725815 0.06531786 +mop_tetramer.pdb_159 1 1.007947 0.00000000 A 0.25725815 0.06531786 +mop_tetramer.pdb_160 1 1.007947 0.00000000 A 0.25832257 0.068656285 +mop_tetramer.pdb_161 1 1.007947 0.00000000 A 0.25832257 0.068656285 +mop_tetramer.pdb_162 1 1.007947 0.00000000 A 0.25832257 0.068656285 +mop_tetramer.pdb_163 1 1.007947 0.00000000 A 0.25725815 0.06531786 +mop_tetramer.pdb_164 1 1.007947 0.00000000 A 0.25725815 0.06531786 +mop_tetramer.pdb_165 1 1.007947 0.00000000 A 0.25725815 0.06531786 +mop_tetramer.pdb_166 1 1.007947 0.00000000 A 0.25725815 0.06531786 +mop_tetramer.pdb_167 1 1.007947 0.00000000 A 0.25725815 0.06531786 +mop_tetramer.pdb_168 1 1.007947 0.00000000 A 0.25725815 0.06531786 +mop_tetramer.pdb_169 1 1.007947 0.00000000 A 0.25832257 0.068656285 +mop_tetramer.pdb_170 1 1.007947 0.00000000 A 0.11034277 0.058955969 +mop_tetramer.pdb_171 1 1.007947 0.00000000 A 0.26445434 0.066021356 +mop_tetramer.pdb_172 1 1.007947 0.00000000 A 0.26445434 0.066021356 +mop_tetramer.pdb_173 1 1.007947 0.00000000 A 0.26445434 0.066021356 +mop_tetramer.pdb_174 1 1.007947 0.00000000 A 0.25725815 0.06531786 +mop_tetramer.pdb_175 1 1.007947 0.00000000 A 0.25725815 0.06531786 +mop_tetramer.pdb_176 6 12.010780 0.00000000 A 0.33795318 0.45538912 +mop_tetramer.pdb_177 8 15.999430 0.00000000 A 0.30251065 0.70485815 +mop_tetramer.pdb_178 1 1.007947 0.00000000 A 0.25832257 0.068656285 +mop_tetramer.pdb_179 1 1.007947 0.00000000 A 0.25832257 0.068656285 +mop_tetramer.pdb_180 1 1.007947 0.00000000 A 0.25832257 0.068656285 +mop_tetramer.pdb_181 6 12.010780 0.00000000 A 0.33795318 0.45538912 +mop_tetramer.pdb_182 6 12.010780 0.00000000 A 0.33795318 0.45538912 +mop_tetramer.pdb_183 6 12.010780 0.00000000 A 0.33795318 0.45538912 +mop_tetramer.pdb_184 6 12.010780 0.00000000 A 0.33795318 0.45538912 +mop_tetramer.pdb_185 8 15.999430 0.00000000 A 0.30251065 0.70485815 +mop_tetramer.pdb_186 6 12.010780 0.00000000 A 0.34806469 0.36350306 +mop_tetramer.pdb_187 8 15.999430 0.00000000 A 0.30398122 0.87950233 +mop_tetramer.pdb_188 1 1.007947 0.00000000 A 0.26445434 0.066021356 +mop_tetramer.pdb_189 1 1.007947 0.00000000 A 0.26445434 0.066021356 +mop_tetramer.pdb_190 1 1.007947 0.00000000 A 0.26445434 0.066021356 +mop_tetramer.pdb_191 1 1.007947 0.00000000 A 0.26445434 0.066021356 +mop_tetramer.pdb_192 1 1.007947 0.00000000 A 0.26445434 0.066021356 +mop_tetramer.pdb_193 1 1.007947 0.00000000 A 0.26445434 0.066021356 +mop_tetramer.pdb_194 1 1.007947 0.00000000 A 0.26445434 0.066021356 +mop_tetramer.pdb_195 1 1.007947 0.00000000 A 0.26445434 0.066021356 +mop_tetramer.pdb_196 1 1.007947 0.00000000 A 0.26445434 0.066021356 +MOL1_0 6 12.010780 0.00000000 A 0.33795318 0.45538912 +MOL1_1 17 35.453200 0.00000000 A 0.33075278 1.1112708 +MOL1_2 1 1.007947 0.00000000 A 0.25832257 0.068656285 +MOL1_3 1 1.007947 0.00000000 A 0.25832257 0.068656285 +MOL1_4 1 1.007947 0.00000000 A 0.25832257 0.068656285 + + +[ moleculetype ] +; Name nrexcl +mop_tetramer.pdb 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 mop_tetramer.pdb rtp mop_tetramer.pdb q 0.0 + 1 mop_tetramer.pdb_0 1 mop_tetramer.pdb C 1 0.64762002 12.010780 ; qtot 0.647620 + 2 mop_tetramer.pdb_1 1 mop_tetramer.pdb O 2 -0.53872001 15.999430 ; qtot 0.108900 + 3 mop_tetramer.pdb_2 1 mop_tetramer.pdb C 3 -0.13642000 12.010780 ; qtot -0.027520 + 4 mop_tetramer.pdb_3 1 mop_tetramer.pdb C 4 -0.07603000 9.994886 ; qtot -0.103550 + 5 mop_tetramer.pdb_4 1 mop_tetramer.pdb C 5 -0.13093001 9.994886 ; qtot -0.234480 + 6 mop_tetramer.pdb_5 1 mop_tetramer.pdb C 6 0.00011000 12.010780 ; qtot -0.234370 + 7 mop_tetramer.pdb_6 1 mop_tetramer.pdb C 7 -0.08005000 12.010780 ; qtot -0.314420 + 8 mop_tetramer.pdb_7 1 mop_tetramer.pdb C 8 0.00596000 12.010780 ; qtot -0.308460 + 9 mop_tetramer.pdb_8 1 mop_tetramer.pdb C 9 -0.13943000 9.994886 ; qtot -0.447890 + 10 mop_tetramer.pdb_9 1 mop_tetramer.pdb C 10 0.12868001 12.010780 ; qtot -0.319210 + 11 mop_tetramer.pdb_10 1 mop_tetramer.pdb O 11 -0.32003999 15.999430 ; qtot -0.639250 + 12 mop_tetramer.pdb_11 1 mop_tetramer.pdb C 12 0.11275000 5.963098 ; qtot -0.526500 + 13 mop_tetramer.pdb_12 1 mop_tetramer.pdb C 13 -0.21177000 9.994886 ; qtot -0.738270 + 14 mop_tetramer.pdb_13 1 mop_tetramer.pdb C 14 -0.08648000 9.994886 ; qtot -0.824750 + 15 mop_tetramer.pdb_14 1 mop_tetramer.pdb C 15 -0.03770000 12.010780 ; qtot -0.862450 + 16 mop_tetramer.pdb_15 1 mop_tetramer.pdb C 16 -0.10497000 9.994886 ; qtot -0.967420 + 17 mop_tetramer.pdb_16 1 mop_tetramer.pdb C 17 -0.12853000 9.994886 ; qtot -1.095950 + 18 mop_tetramer.pdb_17 1 mop_tetramer.pdb C 18 -0.10706000 9.994886 ; qtot -1.203010 + 19 mop_tetramer.pdb_18 1 mop_tetramer.pdb C 19 -0.09982000 12.010780 ; qtot -1.302830 + 20 mop_tetramer.pdb_19 1 mop_tetramer.pdb C 20 -0.10765000 9.994886 ; qtot -1.410480 + 21 mop_tetramer.pdb_20 1 mop_tetramer.pdb C 21 0.15435000 9.994886 ; qtot -1.256130 + 22 mop_tetramer.pdb_21 1 mop_tetramer.pdb N 22 -0.57211000 11.990826 ; qtot -1.828240 + 23 mop_tetramer.pdb_22 1 mop_tetramer.pdb C 23 -0.10739000 5.963098 ; qtot -1.935630 + 24 mop_tetramer.pdb_23 1 mop_tetramer.pdb C 24 -0.13093001 9.994886 ; qtot -2.066560 + 25 mop_tetramer.pdb_24 1 mop_tetramer.pdb C 25 -0.07603000 9.994886 ; qtot -2.142590 + 26 mop_tetramer.pdb_25 1 mop_tetramer.pdb H 26 0.15259001 3.023841 ; qtot -1.990000 + 27 mop_tetramer.pdb_26 1 mop_tetramer.pdb H 27 0.14157000 3.023841 ; qtot -1.848430 + 28 mop_tetramer.pdb_27 1 mop_tetramer.pdb H 28 0.17722000 3.023841 ; qtot -1.671210 + 29 mop_tetramer.pdb_28 1 mop_tetramer.pdb H 29 0.04367000 3.023841 ; qtot -1.627540 + 30 mop_tetramer.pdb_29 1 mop_tetramer.pdb H 30 0.04367000 3.023841 ; qtot -1.583870 + 31 mop_tetramer.pdb_30 1 mop_tetramer.pdb H 31 0.04367000 3.023841 ; qtot -1.540200 + 32 mop_tetramer.pdb_31 1 mop_tetramer.pdb H 32 0.13703001 3.023841 ; qtot -1.403170 + 33 mop_tetramer.pdb_32 1 mop_tetramer.pdb H 33 0.13774000 3.023841 ; qtot -1.265430 + 34 mop_tetramer.pdb_33 1 mop_tetramer.pdb H 34 0.13696000 3.023841 ; qtot -1.128470 + 35 mop_tetramer.pdb_34 1 mop_tetramer.pdb H 35 0.13470000 3.023841 ; qtot -0.993770 + 36 mop_tetramer.pdb_35 1 mop_tetramer.pdb H 36 0.13876000 3.023841 ; qtot -0.855010 + 37 mop_tetramer.pdb_36 1 mop_tetramer.pdb H 37 0.13041000 3.023841 ; qtot -0.724600 + 38 mop_tetramer.pdb_37 1 mop_tetramer.pdb H 38 0.07935000 3.023841 ; qtot -0.645250 + 39 mop_tetramer.pdb_38 1 mop_tetramer.pdb H 39 0.31632999 3.023841 ; qtot -0.328920 + 40 mop_tetramer.pdb_39 1 mop_tetramer.pdb H 40 0.04436000 3.023841 ; qtot -0.284560 + 41 mop_tetramer.pdb_40 1 mop_tetramer.pdb H 41 0.04436000 3.023841 ; qtot -0.240200 + 42 mop_tetramer.pdb_41 1 mop_tetramer.pdb H 42 0.04436000 3.023841 ; qtot -0.195840 + 43 mop_tetramer.pdb_42 1 mop_tetramer.pdb H 43 0.14157000 3.023841 ; qtot -0.054270 + 44 mop_tetramer.pdb_43 1 mop_tetramer.pdb H 44 0.15259001 3.023841 ; qtot 0.098320 + 45 mop_tetramer.pdb_44 1 mop_tetramer.pdb C 45 0.67596000 12.010780 ; qtot 0.774280 + 46 mop_tetramer.pdb_45 1 mop_tetramer.pdb O 46 -0.61319000 15.999430 ; qtot 0.161090 + 47 mop_tetramer.pdb_46 1 mop_tetramer.pdb C 47 -0.13835000 12.010780 ; qtot 0.022740 + 48 mop_tetramer.pdb_47 1 mop_tetramer.pdb C 48 -0.09185000 9.994886 ; qtot -0.069110 + 49 mop_tetramer.pdb_48 1 mop_tetramer.pdb C 49 -0.12548000 9.994886 ; qtot -0.194590 + 50 mop_tetramer.pdb_49 1 mop_tetramer.pdb C 50 -0.01022000 12.010780 ; qtot -0.204810 + 51 mop_tetramer.pdb_50 1 mop_tetramer.pdb C 51 -0.07465000 12.010780 ; qtot -0.279460 + 52 mop_tetramer.pdb_51 1 mop_tetramer.pdb C 52 0.00516000 12.010780 ; qtot -0.274300 + 53 mop_tetramer.pdb_52 1 mop_tetramer.pdb C 53 -0.14742000 9.994886 ; qtot -0.421720 + 54 mop_tetramer.pdb_53 1 mop_tetramer.pdb C 54 0.13303000 12.010780 ; qtot -0.288690 + 55 mop_tetramer.pdb_54 1 mop_tetramer.pdb O 55 -0.32471001 15.999430 ; qtot -0.613400 + 56 mop_tetramer.pdb_55 1 mop_tetramer.pdb C 56 0.11240000 5.963098 ; qtot -0.501000 + 57 mop_tetramer.pdb_56 1 mop_tetramer.pdb C 57 -0.20023000 9.994886 ; qtot -0.701230 + 58 mop_tetramer.pdb_57 1 mop_tetramer.pdb C 58 -0.08420000 9.994886 ; qtot -0.785430 + 59 mop_tetramer.pdb_58 1 mop_tetramer.pdb C 59 -0.03791000 12.010780 ; qtot -0.823340 + 60 mop_tetramer.pdb_59 1 mop_tetramer.pdb C 60 -0.10870000 9.994886 ; qtot -0.932040 + 61 mop_tetramer.pdb_60 1 mop_tetramer.pdb C 61 -0.12842000 9.994886 ; qtot -1.060460 + 62 mop_tetramer.pdb_61 1 mop_tetramer.pdb C 62 -0.11243000 9.994886 ; qtot -1.172890 + 63 mop_tetramer.pdb_62 1 mop_tetramer.pdb C 63 -0.10841000 12.010780 ; qtot -1.281300 + 64 mop_tetramer.pdb_63 1 mop_tetramer.pdb C 64 -0.10638000 9.994886 ; qtot -1.387680 + 65 mop_tetramer.pdb_64 1 mop_tetramer.pdb C 65 0.14579000 9.994886 ; qtot -1.241890 + 66 mop_tetramer.pdb_65 1 mop_tetramer.pdb N 66 -0.56075001 11.990826 ; qtot -1.802640 + 67 mop_tetramer.pdb_66 1 mop_tetramer.pdb C 67 -0.10275000 5.963098 ; qtot -1.905390 + 68 mop_tetramer.pdb_67 1 mop_tetramer.pdb C 68 -0.12548000 9.994886 ; qtot -2.030870 + 69 mop_tetramer.pdb_68 1 mop_tetramer.pdb C 69 -0.09185000 9.994886 ; qtot -2.122720 + 70 mop_tetramer.pdb_69 1 mop_tetramer.pdb H 70 0.14517000 3.023841 ; qtot -1.977550 + 71 mop_tetramer.pdb_70 1 mop_tetramer.pdb H 71 0.14120001 3.023841 ; qtot -1.836350 + 72 mop_tetramer.pdb_71 1 mop_tetramer.pdb H 72 0.15497001 3.023841 ; qtot -1.681380 + 73 mop_tetramer.pdb_72 1 mop_tetramer.pdb H 73 0.04640000 3.023841 ; qtot -1.634980 + 74 mop_tetramer.pdb_73 1 mop_tetramer.pdb H 74 0.04640000 3.023841 ; qtot -1.588580 + 75 mop_tetramer.pdb_74 1 mop_tetramer.pdb H 75 0.04640000 3.023841 ; qtot -1.542180 + 76 mop_tetramer.pdb_75 1 mop_tetramer.pdb H 76 0.14064001 3.023841 ; qtot -1.401540 + 77 mop_tetramer.pdb_76 1 mop_tetramer.pdb H 77 0.13856000 3.023841 ; qtot -1.262980 + 78 mop_tetramer.pdb_77 1 mop_tetramer.pdb H 78 0.13733999 3.023841 ; qtot -1.125640 + 79 mop_tetramer.pdb_78 1 mop_tetramer.pdb H 79 0.13446000 3.023841 ; qtot -0.991180 + 80 mop_tetramer.pdb_79 1 mop_tetramer.pdb H 80 0.13517000 3.023841 ; qtot -0.856010 + 81 mop_tetramer.pdb_80 1 mop_tetramer.pdb H 81 0.13105001 3.023841 ; qtot -0.724960 + 82 mop_tetramer.pdb_81 1 mop_tetramer.pdb H 82 0.09043000 3.023841 ; qtot -0.634530 + 83 mop_tetramer.pdb_82 1 mop_tetramer.pdb H 83 0.30098999 3.023841 ; qtot -0.333540 + 84 mop_tetramer.pdb_83 1 mop_tetramer.pdb H 84 0.04499000 3.023841 ; qtot -0.288550 + 85 mop_tetramer.pdb_84 1 mop_tetramer.pdb H 85 0.04499000 3.023841 ; qtot -0.243560 + 86 mop_tetramer.pdb_85 1 mop_tetramer.pdb H 86 0.04499000 3.023841 ; qtot -0.198570 + 87 mop_tetramer.pdb_86 1 mop_tetramer.pdb H 87 0.14120001 3.023841 ; qtot -0.057370 + 88 mop_tetramer.pdb_87 1 mop_tetramer.pdb H 88 0.14517000 3.023841 ; qtot 0.087800 + 89 mop_tetramer.pdb_88 1 mop_tetramer.pdb C 89 0.67640001 12.010780 ; qtot 0.764200 + 90 mop_tetramer.pdb_89 1 mop_tetramer.pdb O 90 -0.59635001 15.999430 ; qtot 0.167850 + 91 mop_tetramer.pdb_90 1 mop_tetramer.pdb C 91 -0.13761000 12.010780 ; qtot 0.030240 + 92 mop_tetramer.pdb_91 1 mop_tetramer.pdb C 92 -0.09306000 9.994886 ; qtot -0.062820 + 93 mop_tetramer.pdb_92 1 mop_tetramer.pdb C 93 -0.12635000 9.994886 ; qtot -0.189170 + 94 mop_tetramer.pdb_93 1 mop_tetramer.pdb C 94 -0.00671000 12.010780 ; qtot -0.195880 + 95 mop_tetramer.pdb_94 1 mop_tetramer.pdb C 95 -0.07823000 12.010780 ; qtot -0.274110 + 96 mop_tetramer.pdb_95 1 mop_tetramer.pdb C 96 0.00718000 12.010780 ; qtot -0.266930 + 97 mop_tetramer.pdb_96 1 mop_tetramer.pdb C 97 -0.14498000 9.994886 ; qtot -0.411910 + 98 mop_tetramer.pdb_97 1 mop_tetramer.pdb C 98 0.12878001 12.010780 ; qtot -0.283130 + 99 mop_tetramer.pdb_98 1 mop_tetramer.pdb O 99 -0.32455999 15.999430 ; qtot -0.607690 + 100 mop_tetramer.pdb_99 1 mop_tetramer.pdb C 100 0.11275000 5.963098 ; qtot -0.494940 + 101 mop_tetramer.pdb_100 1 mop_tetramer.pdb C 101 -0.20325001 9.994886 ; qtot -0.698190 + 102 mop_tetramer.pdb_101 1 mop_tetramer.pdb C 102 -0.08320000 9.994886 ; qtot -0.781390 + 103 mop_tetramer.pdb_102 1 mop_tetramer.pdb C 103 -0.04176000 12.010780 ; qtot -0.823150 + 104 mop_tetramer.pdb_103 1 mop_tetramer.pdb C 104 -0.10956000 9.994886 ; qtot -0.932710 + 105 mop_tetramer.pdb_104 1 mop_tetramer.pdb C 105 -0.13115001 9.994886 ; qtot -1.063860 + 106 mop_tetramer.pdb_105 1 mop_tetramer.pdb C 106 -0.10964000 9.994886 ; qtot -1.173500 + 107 mop_tetramer.pdb_106 1 mop_tetramer.pdb C 107 -0.09856000 12.010780 ; qtot -1.272060 + 108 mop_tetramer.pdb_107 1 mop_tetramer.pdb C 108 -0.10828000 9.994886 ; qtot -1.380340 + 109 mop_tetramer.pdb_108 1 mop_tetramer.pdb C 109 0.15069000 9.994886 ; qtot -1.229650 + 110 mop_tetramer.pdb_109 1 mop_tetramer.pdb N 110 -0.56519997 11.990826 ; qtot -1.794850 + 111 mop_tetramer.pdb_110 1 mop_tetramer.pdb C 111 -0.11590000 5.963098 ; qtot -1.910750 + 112 mop_tetramer.pdb_111 1 mop_tetramer.pdb C 112 -0.12635000 9.994886 ; qtot -2.037100 + 113 mop_tetramer.pdb_112 1 mop_tetramer.pdb C 113 -0.09306000 9.994886 ; qtot -2.130160 + 114 mop_tetramer.pdb_113 1 mop_tetramer.pdb H 114 0.14278001 3.023841 ; qtot -1.987380 + 115 mop_tetramer.pdb_114 1 mop_tetramer.pdb H 115 0.13936999 3.023841 ; qtot -1.848010 + 116 mop_tetramer.pdb_115 1 mop_tetramer.pdb H 116 0.15820000 3.023841 ; qtot -1.689810 + 117 mop_tetramer.pdb_116 1 mop_tetramer.pdb H 117 0.04607000 3.023841 ; qtot -1.643740 + 118 mop_tetramer.pdb_117 1 mop_tetramer.pdb H 118 0.04607000 3.023841 ; qtot -1.597670 + 119 mop_tetramer.pdb_118 1 mop_tetramer.pdb H 119 0.04607000 3.023841 ; qtot -1.551600 + 120 mop_tetramer.pdb_119 1 mop_tetramer.pdb H 120 0.14082000 3.023841 ; qtot -1.410780 + 121 mop_tetramer.pdb_120 1 mop_tetramer.pdb H 121 0.14124000 3.023841 ; qtot -1.269540 + 122 mop_tetramer.pdb_121 1 mop_tetramer.pdb H 122 0.13755000 3.023841 ; qtot -1.131990 + 123 mop_tetramer.pdb_122 1 mop_tetramer.pdb H 123 0.13806000 3.023841 ; qtot -0.993930 + 124 mop_tetramer.pdb_123 1 mop_tetramer.pdb H 124 0.13956000 3.023841 ; qtot -0.854370 + 125 mop_tetramer.pdb_124 1 mop_tetramer.pdb H 125 0.13548000 3.023841 ; qtot -0.718890 + 126 mop_tetramer.pdb_125 1 mop_tetramer.pdb H 126 0.08478000 3.023841 ; qtot -0.634110 + 127 mop_tetramer.pdb_126 1 mop_tetramer.pdb H 127 0.30993000 3.023841 ; qtot -0.324180 + 128 mop_tetramer.pdb_127 1 mop_tetramer.pdb H 128 0.04618000 3.023841 ; qtot -0.278000 + 129 mop_tetramer.pdb_128 1 mop_tetramer.pdb H 129 0.04618000 3.023841 ; qtot -0.231820 + 130 mop_tetramer.pdb_129 1 mop_tetramer.pdb H 130 0.04618000 3.023841 ; qtot -0.185640 + 131 mop_tetramer.pdb_130 1 mop_tetramer.pdb H 131 0.13936999 3.023841 ; qtot -0.046270 + 132 mop_tetramer.pdb_131 1 mop_tetramer.pdb H 132 0.14278001 3.023841 ; qtot 0.096510 + 133 mop_tetramer.pdb_132 1 mop_tetramer.pdb C 133 0.67479998 12.010780 ; qtot 0.771310 + 134 mop_tetramer.pdb_133 1 mop_tetramer.pdb O 134 -0.60944003 15.999430 ; qtot 0.161870 + 135 mop_tetramer.pdb_134 1 mop_tetramer.pdb C 135 -0.13918000 12.010780 ; qtot 0.022690 + 136 mop_tetramer.pdb_135 1 mop_tetramer.pdb C 136 -0.09245000 9.994886 ; qtot -0.069760 + 137 mop_tetramer.pdb_136 1 mop_tetramer.pdb C 137 -0.12800001 9.994886 ; qtot -0.197760 + 138 mop_tetramer.pdb_137 1 mop_tetramer.pdb C 138 -0.00565000 12.010780 ; qtot -0.203410 + 139 mop_tetramer.pdb_138 1 mop_tetramer.pdb C 139 -0.07834000 12.010780 ; qtot -0.281750 + 140 mop_tetramer.pdb_139 1 mop_tetramer.pdb C 140 0.00818000 12.010780 ; qtot -0.273570 + 141 mop_tetramer.pdb_140 1 mop_tetramer.pdb C 141 -0.14714000 9.994886 ; qtot -0.420710 + 142 mop_tetramer.pdb_141 1 mop_tetramer.pdb C 142 0.12879001 12.010780 ; qtot -0.291920 + 143 mop_tetramer.pdb_142 1 mop_tetramer.pdb O 143 -0.32596001 15.999430 ; qtot -0.617880 + 144 mop_tetramer.pdb_143 1 mop_tetramer.pdb C 144 0.11286000 5.963098 ; qtot -0.505020 + 145 mop_tetramer.pdb_144 1 mop_tetramer.pdb C 145 -0.20214000 9.994886 ; qtot -0.707160 + 146 mop_tetramer.pdb_145 1 mop_tetramer.pdb C 146 -0.08344000 9.994886 ; qtot -0.790600 + 147 mop_tetramer.pdb_146 1 mop_tetramer.pdb C 147 -0.04498000 12.010780 ; qtot -0.835580 + 148 mop_tetramer.pdb_147 1 mop_tetramer.pdb C 148 -0.10811000 9.994886 ; qtot -0.943690 + 149 mop_tetramer.pdb_148 1 mop_tetramer.pdb C 149 -0.13541000 9.994886 ; qtot -1.079100 + 150 mop_tetramer.pdb_149 1 mop_tetramer.pdb C 150 -0.10105000 9.994886 ; qtot -1.180150 + 151 mop_tetramer.pdb_150 1 mop_tetramer.pdb C 151 -0.11220000 12.010780 ; qtot -1.292350 + 152 mop_tetramer.pdb_151 1 mop_tetramer.pdb C 152 -0.09984000 9.994886 ; qtot -1.392190 + 153 mop_tetramer.pdb_152 1 mop_tetramer.pdb C 153 0.16243000 9.994886 ; qtot -1.229760 + 154 mop_tetramer.pdb_153 1 mop_tetramer.pdb N 154 -0.55646002 11.990826 ; qtot -1.786220 + 155 mop_tetramer.pdb_154 1 mop_tetramer.pdb C 155 -0.10404000 5.963098 ; qtot -1.890260 + 156 mop_tetramer.pdb_155 1 mop_tetramer.pdb C 156 -0.12800001 9.994886 ; qtot -2.018260 + 157 mop_tetramer.pdb_156 1 mop_tetramer.pdb C 157 -0.09245000 9.994886 ; qtot -2.110710 + 158 mop_tetramer.pdb_157 1 mop_tetramer.pdb H 158 0.14627001 3.023841 ; qtot -1.964440 + 159 mop_tetramer.pdb_158 1 mop_tetramer.pdb H 159 0.14005999 3.023841 ; qtot -1.824380 + 160 mop_tetramer.pdb_159 1 mop_tetramer.pdb H 160 0.15737000 3.023841 ; qtot -1.667010 + 161 mop_tetramer.pdb_160 1 mop_tetramer.pdb H 161 0.04596000 3.023841 ; qtot -1.621050 + 162 mop_tetramer.pdb_161 1 mop_tetramer.pdb H 162 0.04596000 3.023841 ; qtot -1.575090 + 163 mop_tetramer.pdb_162 1 mop_tetramer.pdb H 163 0.04596000 3.023841 ; qtot -1.529130 + 164 mop_tetramer.pdb_163 1 mop_tetramer.pdb H 164 0.14199001 3.023841 ; qtot -1.387140 + 165 mop_tetramer.pdb_164 1 mop_tetramer.pdb H 165 0.14224000 3.023841 ; qtot -1.244900 + 166 mop_tetramer.pdb_165 1 mop_tetramer.pdb H 166 0.13447000 3.023841 ; qtot -1.110430 + 167 mop_tetramer.pdb_166 1 mop_tetramer.pdb H 167 0.13242000 3.023841 ; qtot -0.978010 + 168 mop_tetramer.pdb_167 1 mop_tetramer.pdb H 168 0.14301001 3.023841 ; qtot -0.835000 + 169 mop_tetramer.pdb_168 1 mop_tetramer.pdb H 169 0.13336000 3.023841 ; qtot -0.701640 + 170 mop_tetramer.pdb_169 1 mop_tetramer.pdb H 170 0.08643000 3.023841 ; qtot -0.615210 + 171 mop_tetramer.pdb_170 1 mop_tetramer.pdb H 171 0.32449001 3.023841 ; qtot -0.290720 + 172 mop_tetramer.pdb_171 1 mop_tetramer.pdb H 172 0.04735000 3.023841 ; qtot -0.243370 + 173 mop_tetramer.pdb_172 1 mop_tetramer.pdb H 173 0.04735000 3.023841 ; qtot -0.196020 + 174 mop_tetramer.pdb_173 1 mop_tetramer.pdb H 174 0.04735000 3.023841 ; qtot -0.148670 + 175 mop_tetramer.pdb_174 1 mop_tetramer.pdb H 175 0.14005999 3.023841 ; qtot -0.008610 + 176 mop_tetramer.pdb_175 1 mop_tetramer.pdb H 176 0.14627001 3.023841 ; qtot 0.137660 + 177 mop_tetramer.pdb_176 1 mop_tetramer.pdb C 177 0.12425000 5.963098 ; qtot 0.261910 + 178 mop_tetramer.pdb_177 1 mop_tetramer.pdb O 178 -0.42899999 15.999430 ; qtot -0.167090 + 179 mop_tetramer.pdb_178 1 mop_tetramer.pdb H 179 0.05103000 3.023841 ; qtot -0.116060 + 180 mop_tetramer.pdb_179 1 mop_tetramer.pdb H 180 0.05103000 3.023841 ; qtot -0.065030 + 181 mop_tetramer.pdb_180 1 mop_tetramer.pdb H 181 0.05103000 3.023841 ; qtot -0.014000 + 182 mop_tetramer.pdb_181 1 mop_tetramer.pdb C 182 -0.11535000 5.963098 ; qtot -0.129350 + 183 mop_tetramer.pdb_182 1 mop_tetramer.pdb C 183 0.18910000 12.010780 ; qtot 0.059750 + 184 mop_tetramer.pdb_183 1 mop_tetramer.pdb C 184 -0.11535000 5.963098 ; qtot -0.055600 + 185 mop_tetramer.pdb_184 1 mop_tetramer.pdb C 185 -0.11535000 5.963098 ; qtot -0.170950 + 186 mop_tetramer.pdb_185 1 mop_tetramer.pdb O 186 -0.44975999 15.999430 ; qtot -0.620710 + 187 mop_tetramer.pdb_186 1 mop_tetramer.pdb C 187 0.75462002 12.010780 ; qtot 0.133910 + 188 mop_tetramer.pdb_187 1 mop_tetramer.pdb O 188 -0.60389000 15.999430 ; qtot -0.469980 + 189 mop_tetramer.pdb_188 1 mop_tetramer.pdb H 189 0.05222000 3.023841 ; qtot -0.417760 + 190 mop_tetramer.pdb_189 1 mop_tetramer.pdb H 190 0.05222000 3.023841 ; qtot -0.365540 + 191 mop_tetramer.pdb_190 1 mop_tetramer.pdb H 191 0.05222000 3.023841 ; qtot -0.313320 + 192 mop_tetramer.pdb_191 1 mop_tetramer.pdb H 192 0.05222000 3.023841 ; qtot -0.261100 + 193 mop_tetramer.pdb_192 1 mop_tetramer.pdb H 193 0.05222000 3.023841 ; qtot -0.208880 + 194 mop_tetramer.pdb_193 1 mop_tetramer.pdb H 194 0.05222000 3.023841 ; qtot -0.156660 + 195 mop_tetramer.pdb_194 1 mop_tetramer.pdb H 195 0.05222000 3.023841 ; qtot -0.104440 + 196 mop_tetramer.pdb_195 1 mop_tetramer.pdb H 196 0.05222000 3.023841 ; qtot -0.052220 + 197 mop_tetramer.pdb_196 1 mop_tetramer.pdb H 197 0.05222000 3.023841 ; qtot 0.000000 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 178 1 0.13457 252005.673257 + 1 2 1 0.12252 487602.327766 + 1 3 1 0.14546 233580.248618 + 3 4 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180.0000000 1.3946667 2 + 54 55 57 53 4 180.0000000 1.5341333 2 + 8 15 7 9 4 180.0000000 1.5341333 2 + + +[ moleculetype ] +; Name nrexcl +MOL1 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 MOL1 rtp MOL1 q 0.0 + 1 MOL1_0 1 MOL1 C 1 0.01371000 5.963098 ; qtot 0.013710 + 2 MOL1_1 1 MOL1 Cl 2 -0.18900000 35.453200 ; qtot -0.175290 + 3 MOL1_2 1 MOL1 H 3 0.05843000 3.023841 ; qtot -0.116860 + 4 MOL1_3 1 MOL1 H 4 0.05843000 3.023841 ; qtot -0.058430 + 5 MOL1_4 1 MOL1 H 5 0.05843000 3.023841 ; qtot 0.000000 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 0.17915 144269.526419 + 1 3 1 0.10939 309655.084322 + 1 4 1 0.10939 309655.084322 + 1 5 1 0.10939 309655.084322 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 4 1 5 1 115.6031000 408.161690 + 3 1 4 1 115.6031000 408.161690 + 2 1 5 1 116.5475863 445.222087 + 2 1 4 1 116.5475863 445.222087 + 2 1 3 1 116.5475863 445.222087 + 3 1 5 1 115.6031000 408.161690 + +[ system ] +; Name +FOO + +[ molecules ] +; Compound #mols +mop_tetramer.pdb 1 +MOL1 634 diff --git a/terphenyl_simulations/data/topology_manager/top_manager.pkl b/terphenyl_simulations/data/topology_manager/top_manager.pkl index f538717fe4918ba8b6e82fc1dfc28c63e06ca713..496f2622cb1ecf4510c4a81b09413f3b764f1bdc 100644 GIT binary patch delta 46 ycmaFM*2B)yz%sRQBa0_9qsC-;W-+#s{DLVx(vuaLh56$%a*Omp{M1q)&;tNPK@O<^ delta 28 icmeBSf6K(pa%ee9|