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ff_Mg_tip4pew.itp
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ff_Mg_tip4pew.itp
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; **************************************************************************************************
; * Title of publication: "Systematic Optimization of Mg2+ Force Fields for Biomolecular *
; * Simulations with Accurate Solvation, Ion-pairing, and Water Exchange Properties *
; * in SPC/E, TIP3P-fb, TIP4P/2005, TIP4P-Ew, and TIP4P-D" *
; * Authors: Kara K. Grotz and Nadine Schwierz *
; * For implementation please cite: K. K. Grotz, N. Schwierz (tba) *
; * doi: tba *
; * *
; * Note 1: This force field for Magnesium was optimized with the >>>TIP4P-Ew<<< water model (doi:10.1063/1.1683075) *
; * Note 2: Lorentz-Berthelot combination rules required *
; * Note 3: This force field was optimized to be used with Cl parameters that are optimized in the same publication *
; * Note 4: This force field was optimized to be used with paramBSC0chiOL3 parameters for RNA (amber14.ff)
; * *
; * CXY - Cl parameters *
; * mMg - MG with water exchange as in experiment *
; * nMg - MG with accellerated water exchange *
; * *
; **************************************************************************************************
[ atomtypes ]
; name at.num mass charge ptype sigma epsilon
mMg 12 24.305 2 A 0.090965 647.628446
nMg 12 24.305 2 A 0.092565 760.063940
CXY 17 35.45 -1 A 0.498225 0.048805
; all atoms from the RNA (these parameters have just been copied from paramBSC0chiOL3 for RNA (amber14.ff))
C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CI 6 12.01 0.0000 A 3.39967e-01 4.57730e-01
CP 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CQ 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CS 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CT 6 12.01 0.0000 A 3.39967e-01 4.57730e-01
C4 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
C5 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
H 1 1.008 0.0000 A 1.06908e-01 6.56888e-02
HO 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
H1 1 1.008 0.0000 A 2.47135e-01 6.56888e-02
H2 1 1.008 0.0000 A 2.29317e-01 6.56888e-02
HA 1 1.008 0.0000 A 2.59964e-01 6.27600e-02
H4 1 1.008 0.0000 A 2.51055e-01 6.27600e-02
H5 1 1.008 0.0000 A 2.42146e-01 6.27600e-02
NA 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
NB 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
NC 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
N2 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
N* 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
O 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
O2 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
OH 8 16.00 0.0000 A 3.06647e-01 8.80314e-01
OS 8 16.00 0.0000 A 3.00001e-01 7.11280e-01
P 15 30.97 0.0000 A 3.74177e-01 8.36800e-01
[ nonbond_params ]
; i j func sigma epsilon
mMg mMg 1.000 0.090965 647.628446
mMg CXY 1.000 0.468406 0.562205
mMg C 1.000 0.2468378496 4.2407264894
mMg CA 1.000 0.2468378496 4.2407264894
mMg CB 1.000 0.2468378496 4.2407264894
mMg CI 1.000 0.2468378496 4.78299457376
mMg CP 1.000 0.2468378496 4.2407264894
mMg CQ 1.000 0.2468378496 4.2407264894
mMg CS 1.000 0.2468378496 4.2407264894
mMg CT 1.000 0.2468378496 4.78299457376
mMg C4 1.000 0.2468378496 4.2407264894
mMg C5 1.000 0.2468378496 4.2407264894
mMg H 1.000 0.1133416544 1.81192769691
mMg HO 1.000 0.052104752 0.0
mMg H1 1.000 0.19366368 1.81192769691
mMg H2 1.000 0.1834575296 1.81192769691
mMg HA 1.000 0.2010121312 1.77107383458
mMg H4 1.000 0.195909056 1.77107383458
mMg H5 1.000 0.1908059808 1.77107383458
mMg NA 1.000 0.238264752 5.96232297952
mMg NB 1.000 0.238264752 5.96232297952
mMg NC 1.000 0.238264752 5.96232297952
mMg N2 1.000 0.238264752 5.96232297952
mMg N* 1.000 0.238264752 5.96232297952
mMg O 1.000 0.2216489696 6.62675149568
mMg O2 1.000 0.2216489696 6.62675149568
mMg OH 1.000 0.2277521536 6.63306119209
mMg OS 1.000 0.2239453248 5.96232297952
mMg P 1.000 0.2664333376 6.46704726805
nMg nMg 1.000 0.092565 760.063940
nMg CXY 1.000 0.469678 0.609055
nMg C 1.000 0.2484680074 3.92104369374
nMg CA 1.000 0.2484680074 3.92104369374
nMg CB 1.000 0.2484680074 3.92104369374
nMg CI 1.000 0.2484680074 4.42243345745
nMg CP 1.000 0.2484680074 3.92104369374
nMg CQ 1.000 0.2484680074 3.92104369374
nMg CS 1.000 0.2484680074 3.92104369374
nMg CT 1.000 0.2484680074 4.42243345745
nMg C4 1.000 0.2484680074 3.92104369374
nMg C5 1.000 0.2484680074 3.92104369374
nMg H 1.000 0.11458726485 1.67533739496
nMg HO 1.000 0.05317396425 0.0
nMg H1 1.000 0.195140665 1.67533739496
nMg H2 1.000 0.1849051149 1.67533739496
nMg HA 1.000 0.20251028405 1.63756325893
nMg H4 1.000 0.197392509 1.63756325893
nMg H5 1.000 0.19227473395 1.63756325893
nMg NA 1.000 0.23987021425 5.51285940683
nMg NB 1.000 0.23987021425 5.51285940683
nMg NC 1.000 0.23987021425 5.51285940683
nMg N2 1.000 0.23987021425 5.51285940683
nMg N* 1.000 0.23987021425 5.51285940683
nMg O 1.000 0.22320656865 6.1272006641
nMg O2 1.000 0.22320656865 6.1272006641
nMg OH 1.000 0.2293273334 6.13303471054
nMg OS 1.000 0.2255095387 5.51285940683
nMg P 1.000 0.2681199419 5.97953557506