From 5b3eb3a13e34ecf2753e5643322cbe8264acac9d Mon Sep 17 00:00:00 2001 From: gorges <58849467+gorges97@users.noreply.github.com> Date: Mon, 4 Mar 2024 17:17:07 +0100 Subject: [PATCH 1/3] added documentation of MSREACT mode --- Gemfile | 2 +- _data/keywords.yml | 9 + _data/msreact.yml | 84 + assets/images/benzisos.png | Bin 0 -> 294921 bytes assets/images/msreact-example-1-1.png | Bin 0 -> 277765 bytes page/documentation/keywords.md | 5 + page/documentation/msreact_keywords.md | 52 + page/examples/msreact-example_1.md | 705 ++++ page/examples/msreact-example_2.md | 4987 ++++++++++++++++++++++++ page/examples/msreact-examples.md | 19 + page/overview/workflows.md | 18 + 11 files changed, 5880 insertions(+), 1 deletion(-) create mode 100644 _data/msreact.yml create mode 100644 assets/images/benzisos.png create mode 100644 assets/images/msreact-example-1-1.png create mode 100644 page/documentation/msreact_keywords.md create mode 100644 page/examples/msreact-example_1.md create mode 100644 page/examples/msreact-example_2.md create mode 100644 page/examples/msreact-examples.md diff --git a/Gemfile b/Gemfile index 90179b1..daf3407 100644 --- a/Gemfile +++ b/Gemfile @@ -8,4 +8,4 @@ gem 'github-pages', group: :jekyll_plugins gem "just-the-docs" -#gem "webrick", "~> 1.7" +gem "webrick", "~> 1.7" diff --git a/_data/keywords.yml b/_data/keywords.yml index 96fe6c1..a0c6c3f 100644 --- a/_data/keywords.yml +++ b/_data/keywords.yml @@ -141,6 +141,15 @@ runtype: text: QCG keywords. link: /page/documentation/qcg.html + - cmd: --msreact + type: MSREACT tool + descript: > + Use the mass spectral fragment generator + MSREACT has several individual runtypes. See + url: + text: MSREACT keywords. + link: /page/documentation/msreact.html + leveloftheory: diff --git a/_data/msreact.yml b/_data/msreact.yml new file mode 100644 index 0000000..5c550a4 --- /dev/null +++ b/_data/msreact.yml @@ -0,0 +1,84 @@ +msreactkeywords: + + - cmd: --msnbonds + descript: > + maximum number of bonds between atoms pairs for applying a repulsive potential (default 3) + + - cmd: --msnshifts + descript: > + perform int optimizations with randomly shifted atom positions (default 0) + + - cmd: --msnshifts2 + descript: > + perform int optimizations with randomly shifted atom positions and a repulsive potential applied to atom pairs (default 0) + + - cmd: ---msnoattrh + descript: > + deactivate attractive potential between hydrogen and LMO centers. + + - cmd: --msmolbar + descript: > + sort out topological duplicates by molbar codes (requires sourced "molbar") + + - cmd: --msinchi + descript: > + sort out topological duplicates by InChI codes (requires sourced "obabel") + + - cmd: --mslargeprint + descript: > + do not remove temporary files and MSDIR with constrained optimizations and write + directories for isomers and fragmentpairs, as well as seperated fragment structures in + individual directories. The nomenclature of the directories is `p` for isomers and productpairs. + For fragments, it is `pf`. + + - cmd: --chrg + descript: > + set the molecules´ charge (default 0, for EI-MS: 1, for DEA-MS: -1). + + - cmd: --ewin + descript: > + set energy window in for sorting out fragments kcal/mol [default: 200.0 kcal/mol]. + + - cmd: --msiso + descript: > + print only non-dissociated structures (isomers). + + - cmd: --msnoiso + descript: > + print only dissociated structures. + + - cmd: --msinput + descript: > + read advanced settings from input file. + + + +msreactinputfilekeywords: + + - cmd: fragdist + descript: > + increase distance between fragments xyz structures (default 0 Angstrom). + (Useful for input generation of automatic reaction pathfinder.) + + - cmd: atomshift + descript: > + shift of atoms in random atom displacement (default 0.75 Angstrom) + + - cmd: distthr_attr + descript: > + distance threshold in Angstrom for H-LMO attraction (default 4.0 Angstrom) + + - cmd: fc_rep + descript: > + force constant for repulsive potential between atom pairs (default 0.5) + + - cmd: fc_attr + descript: > + force constant for attractive potential between hydrogen and LMO centers (default -0.5) + + - cmd: etemp + descript: > + change electronic temperature in xTB optimizations (default 5000 K) + + + \ No newline at end of file diff --git a/assets/images/benzisos.png b/assets/images/benzisos.png new file mode 100644 index 0000000000000000000000000000000000000000..e76b88c058da4f827c815d311c0bc6325507608a GIT binary patch literal 294921 zcmZ6z2|ShS7dEUAA@e*ZQ|1sEGHxm%$~I+|Br?xq5jHBBGqXFWP1q!4Dq{#q=FFrr zlPN>*dUVeJ{oZf?_UY8=*!y|z`(A5Z>$MCs{XIz`4xMnFJt>dIx*bpnEu>I4MG z21rl9e=)jARtEnf@=&{CKnkxw(pwn#^GVmsCLRO?VrP(lj``*(d&7TZ@zgN(yy0@& z)5qG~j=;yqN6f+5(Zkl-)lSUC-9CL;k(Gdeo8Ssc)xbAnam?>2`&^Lnq0hB#?Vh@{ zI;vOy^cOe()U@FvLfx-^-^v{3HvCY_wKNmE=q~i6FgQQMecGLGcjQ5|xmze*HvNTj zs8*S68a9a&QR)I}_YE(bzVfcv?*7=_FLm)?FHEsZs;*p3&7(+q#RxrUQLfPQ+A3hr 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z3!=zluqesc=%`IUnxtS=BycwzOx0&m9{}Nm1w*@3a>XC}OXg$uzsbG)4CeBUEpEzD zOD$3Jxb-5OaU0QVWQyu`SX5&U9gwp-X8{Pio|`_tq@OH zD^VW~qATL6`V!e zK{#&^(?M~Gs;qKWCwn!YBYL@{_E}<6!9M=8k=Kh+Uon#LxO(CVz5u2>o)|E8(+wsn zd0@XkUoX>HNNKav4AAI#WqN!?Fq{dnt=>Viu8<2s4K+bDDMJT1n%hjxXowJUdxvmL zD1H^L7Uk-7D0LAr0{=x73}EcII!YFB1Hsk>*%=w@Mg;Sk$(`5*S(YkbsVJ;0pR3&z z0?)W_x@oc*%YjzXeN03I3xi8*hIB+9PW](qcg.html){: .btn .btn-blue } +## MSREACT mode Options + +Options for the MSREACT mode can be found here: + +[Go to MSREACT Keyword Documentation ](msreact.html){: .btn .btn-blue } \ No newline at end of file diff --git a/page/documentation/msreact_keywords.md b/page/documentation/msreact_keywords.md new file mode 100644 index 0000000..7e28b68 --- /dev/null +++ b/page/documentation/msreact_keywords.md @@ -0,0 +1,52 @@ +--- +layout: default +title: MSREACT Keywords +parent: Command Line Keyword Documentation +grand_parent: Documentation +nav_order: 1 +summary: "The list of available command line arguments for MSREACT." +permalink: /page/documentation/msreact.html +--- + +# {{page.title}} +{: .no_toc } + +This page contains the documentation of available keywords for the MSREACT mode. +Required arguments will be marked with `< >`, optional arguments are marked by brackets `[ ]`. + +## Table of contents +{: .no_toc .text-delta } + +1. TOC +{:toc} + + +--- + +{% include note.html content="Note that the MSREACT mode produces many topologically equivalent duplicates. To sort out duplicated structures you require the `molbar` program that can be obtained from the respective [*molbar* GitHub repository ](https://git.rwth-aachen.de/bannwarthlab/molbar) (recommended option). Alternatively, you can use InChI keys generated by the `obabel` program [*openbabel* GitHub repository ](https://github.com/openbabel). The programs have to be added to your path as `molbar` or `obabel`, respectively." %} + +The MSREACT extension of CREST can be invoked via the command line. +To activate MSREACT, use a command similar to + +```bash +crest -msreact [OPTIONS] +``` + +The input file coordinates have to be provided and can be in any format supported by CREST. +The general and technical command line options of CREST also apply to the MSREACT runtype +(see [**Keyword Documentation**]({{site.baseurl}}/page/documentation/keywords.html)). +Take care to always set the number of cores with `--T `. +The `[OPTIONS]` that can be used in conjunction with `-msreact` are documented below. +{: .text-justify } + +## MSREACT Keywords + +{% include 2tab.html obj=site.data.msreact.msreactkeywords %} + +## MSREACT special settings specified in an input file + +Additional `[OPTIONS]` can be changed in an additional input file which is read via `-msinput `. The specific keywords are documented below. One should use only one `keyword ` pair per line. +{: .text-justify } + +{% include 2tab.html obj=site.data.msreact.msreactinputfilekeywords %} + diff --git a/page/examples/msreact-example_1.md b/page/examples/msreact-example_1.md new file mode 100644 index 0000000..c83feb4 --- /dev/null +++ b/page/examples/msreact-example_1.md @@ -0,0 +1,705 @@ +--- +layout: default +title: MSREACT Example 1 +parent: MSREACT Examples +grand_parent: "Examples and Guides" +nav_order: 1 +toc: false +summary: "An example for generating EI-MS fragments for an organic molcecule." +permalink: /page/examples/msreact/example_1.html +--- + +# {{page.title}} +{: .no_toc } + +{{ page.summary }} +{: .fs-6 .fw-300 } + +--- + +## Generating EI-MS fragments for an organic molecule + +. +{: .test-justify } + +{% include image.html file="msreact-example-1-1.png" alt="Bacillaene at GFN-FF level" caption="Most stable gas-phase structure of 2-pentanone at charge +1 with GFN2-xTB." max-width=400 %} + + +We want to investigate the fragmentation reactions of 2-pentanone in an EI-MS experiment. Therefore, we provide the lowest conformer found by `CREST` at charge +1 as input <2-pentanone.xyz>. We only want to get unique fragments so we use the -msmolbar flag to sort out duplicates with `molbar`. Before starting crest, we should make sure that `molbar` is properly installed and in our path. +{: .text-justify } + + + +

+ +
+{% include command.html cmd='crest 2-pentanone.xyz --msreact --chrg 1 --msmolbar --T 16 +' %} +
+ +
+{% capture struc_file %} +16 + +C -2.34614616903181 -0.26139981237974 0.03972435255437 +C -0.90265426900965 0.16713879598634 0.07214306075737 +H 3.13894651505160 0.68926301157066 -0.22533050395894 +H 1.58213306832395 1.44468134649552 0.13397058679501 +H 2.31198298883191 0.34054062673207 1.30926435186944 +H -2.96632805556440 0.58018228681505 0.34961658910945 +H -2.58229333153485 -0.51938478152357 -0.99470824301870 +H -2.52042190114062 -1.12928180605475 0.67204285476481 +C 0.09812745309293 -0.99127985082607 0.16802803012272 +H 1.33998659410942 -0.41648096348066 -1.50032615838445 +O -0.55437809775926 1.30106663961068 0.03389469774781 +C 1.45374478509427 -0.63089935935258 -0.42931185442247 +H 0.18256446259204 -1.19862769043612 1.24115726447387 +H -0.31584225133924 -1.87740991564337 -0.31840418523138 +C 2.16451071462129 0.51959452285630 0.24072734980703 +H 2.07935129336244 -1.53273554876978 -0.35452988768595 +{% endcapture %} +{% include codecell.html content=struc_file style="text-align:justify" %} +
+
+{% capture struc_file %} + 16 +-19.39573 p1 + C -1.9203993677 -0.0198290285 -0.5487125350 + C -0.7902860221 -0.0088028762 0.4945373248 + H 1.4715704060 1.3695641680 -1.1082980500 + H 2.0421939078 1.1303563060 0.5298947479 + H -1.2650470960 0.0928467543 1.4742350540 + H -2.4575955771 0.9291659161 -0.5163618766 + H -1.5161067639 -0.1462024133 -1.5545073821 + H -2.6179175669 -0.8273025379 -0.3352562096 + C 0.1327688171 -1.2358179464 0.3992500022 + H 1.2133067583 -0.9709233119 -1.4710105505 + O 0.0256426586 1.1132158509 0.3015253642 + C 1.3248729136 -0.7297916992 -0.4081789066 + H 0.4500512836 -1.5374971497 1.4026829572 + H -0.3544376251 -2.0982430523 -0.0556032918 + C 1.2831303255 0.7825587846 -0.1940765320 + H 2.2684310410 -1.1736902362 -0.0874019610 + 16 +-19.38425 p2 + C -2.3314400779 -0.2839051713 0.0098904391 + C -0.8860525871 0.0436422492 0.0496880370 + H 3.3083057299 0.3234802742 -0.2280611950 + H 1.9118474688 1.1408434892 -0.8923796227 + H 2.1148282677 0.9547961808 0.8806017962 + 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0.0696925032 + H 3.0816773564 0.6835861925 -0.2437515693 + H 1.5142665570 1.3576414276 0.2348293655 + H 2.3392077672 0.2065324665 1.2978634038 + H -3.0268175582 0.4770948425 -0.2477404332 + H -1.2859189862 -2.2502590765 -0.9632135969 + H -2.5970912044 -1.2501649207 0.2040511855 + C 0.1106087947 -0.9603415689 0.1640055013 + H 1.2950517199 -0.3847510067 -1.5283328612 + O -0.5449555121 1.3228320213 0.0602888617 + C 1.4281346187 -0.6742017465 -0.4812836906 + H 0.1818573012 -1.3497639149 1.1821936865 + H -0.4789431300 -1.8893926065 -0.4808064800 + C 2.1414706828 0.4568214661 0.2560446150 + H 2.0588617667 -1.5702480865 -0.4537632383 + 16 +-19.22329 p25 + C -2.5930152127 -0.6050724513 -0.0688172605 + C -1.1812590628 -0.3582034131 -0.0416719060 + H 1.1271529491 2.1544391897 -0.8670022688 + H 0.7549507255 2.4392355112 0.6782110267 + H 1.8111505835 0.6146002558 1.4292661169 + H -3.1475257986 0.2120918081 0.3988671845 + H -2.9184711489 -0.6225529584 -1.1163684992 + H -2.8849992238 -1.5573202352 0.3910829559 + C -0.0524360060 -1.2279498559 0.1329501357 + H 1.2375777327 -0.4297391346 -1.4168058851 + O 0.7651767786 1.7661011798 -0.0387982373 + C 1.3073302537 -0.6085483129 -0.3424657857 + H 0.0422815570 -1.4688357269 1.2013711694 + H -0.1953375731 -2.1819214762 -0.3947901782 + C 1.6745733239 0.6302354217 0.3603600517 + H 2.0941070069 -1.3414871861 -0.1688508340 +{% endcapture %} +{% include codecell.html content=struc_file style="text-align:justify" %} +
+
+{% capture output_file %} + + ╔════════════════════════════════════════════╗ + ║ ___ ___ ___ ___ _____ ║ + ║ / __| _ \ __/ __|_ _| ║ + ║ | (__| / _|\__ \ | | ║ + ║ \___|_|_\___|___/ |_| ║ + ║ ║ + ║ Conformer-Rotamer Ensemble Sampling Tool ║ + ║ based on the xTB methods ║ + ║ ║ + ╚════════════════════════════════════════════╝ + Version 3.0pre, Di 27. Feb 18:07:37 CET 2024 + commit (9967345) compiled by 'gorges@joey' + + Cite work conducted with this code as + + • P.Pracht, F.Bohle, S.Grimme, PCCP, 2020, 22, 7169-7192. + • S.Grimme, JCTC, 2019, 15, 2847-2862. + + for works involving QCG cite + + • S.Spicher, C.Plett, P.Pracht, A.Hansen, S.Grimme, + JCTC, 2022, 18 (5), 3174-3189. + • C.Plett, S. Grimme, + Angew. Chem. Int. Ed. 2023, 62, e202214477. + + for works involving MECP screening cite + + • P.Pracht, C.Bannwarth, JCTC, 2022, 18 (10), 6370-6385. + + Original code + P.Pracht, S.Grimme, Universität Bonn, MCTC + with help from (alphabetical order): + C.Bannwarth, F.Bohle, S.Ehlert, G.Feldmann, J.Gorges, + S.Grimme, C.Plett, P.Pracht, S.Spicher, P.Steinbach, + P.Wesolowski, F.Zeller + + Online documentation is available at + https://crest-lab.github.io/crest-docs/ + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License (LGPL) for more details. + + Command line input: + > crest 2-pentanone.xyz --msreact --chrg 1 -T 16 --msmolbar + + --chrg 1 + -T 16 (CPUs/Threads selected) + +> Setting up backup calculator ... done. + ---------------- + Calculation info + ---------------- +> User-defined calculation level: + : xTB calculation via tblite lib + : GFN2-xTB level + : Molecular charge : 1 + : Fermi temperature : 300.00000 + : Accuracy : 1.00000 + : max SCC cycles : 500 + : Weight : 1.00000 + + + ======================================== + | | + | MSREACT | + | automated MS fragment generator | + | | + | University of Bonn, MCTC | + ======================================== + S. Grimme, P. Pracht, J. Gorges. + + Cite work conducted with this code as + + Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann, + Johannes Gorges, Marcel Müller, Tim Neudecker, Christoph Plett, Sebastian Spicher, Pit Steinbach, + Patryk A. Wesolowski, and Felix Zeller J. Chem. Phys., 2024, submitted. + + + ------------------------- + xTB Geometry Optimization + ------------------------- + Input energy successfully calculated. + msinput is:, + + LMO calculation ... done. +Protonation sides at atom positions: 11 2 + Add attractive potential for H-shifts: + # of distortions 81 + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 + done. + Detect fragments + Remaining structures: 78 + Calling molbar for sorting out duplicates by molbar + sorted out 53 fragments accoding to topology check + number of products is now: 25 +Calling CREGEN routine and sort out structures above energy window of 200.0000 kcal/mol +CREGEN> running RMSDs ... done. + reading product structures file crest_msreact_products.xyz + Remaining structures after cregen: 25 + Detect fragments + writing isomers to "isomers.xyz" and fragmentpairs to "fragmentpairs.xyz" + writing products to "crest_msreact_products.xyz" +======================================================== + number of printed structures: 25 + directory | fragment type | rel. energy [kcal/mol] + fragmentpair: | sumformula | molecular mass + p1 isomer -9.34756891 + p2 isomer -2.14258043 + p3 isomer 1.86697294 + p4 isomer 3.89151930 + p5 isomer 12.73758939 + p6 isomer 16.10644930 + p7 isomer 17.84348965 + p8 isomer 19.42084767 + p9 isomer 28.13638323 + p10 fragmentpair 32.51972516 + p10f1 H9C5O1 85.12455 + p10f2 H1 1.00794 + p11 fragmentpair 33.82916173 + p11f1 H6C3O1 58.07926 + p11f2 H4C2 28.05323 + p12 fragmentpair 36.49854311 + p12f1 H3C2O1 43.04470 + p12f2 H7C3 43.08779 + p13 isomer 47.37567939 + p14 isomer 48.32906081 + p15 isomer 48.67965662 + p16 isomer 48.69211896 + p17 fragmentpair 50.10495027 + p17f1 H3C1 15.03456 + p17f2 H7C4O1 71.09793 + p18 isomer 54.81903989 + p19 fragmentpair 54.83785263 + p19f1 H5C3O1 57.07132 + p19f2 H5C2 29.06118 + p20 isomer 59.30044273 + p21 fragmentpair 59.46567225 + p21f1 H9C5O1 85.12455 + p21f2 H1 1.00794 + p22 fragmentpair 65.81406637 + p22f1 H9C5O1 85.12455 + p22f2 H1 1.00794 + p23 fragmentpair 74.53288381 + p23f1 H7C4O1 71.09793 + p23f2 H3C1 15.03456 + p24 fragmentpair 78.15987602 + p24f1 H9C5O1 85.12455 + p24f2 H1 1.00794 + p25 isomer 98.86011463 +======================================================== + + Number of generated isomers: 16 + Number of generated fragmentpairs: 9 + + ----------------- + Wall Time Summary + ----------------- + CREST runtime (total) 0 d, 0 h, 0 min, 16.607 sec + ------------------------------------------------------------------ + MSREACT ... 0 min, 16.526 sec ( 99.513%) + I/O and setup ... 0 min, 0.081 sec ( 0.487%) + ------------------------------------------------------------------ + * wall-time: 0 d, 0 h, 0 min, 16.607 sec + * cpu-time: 0 d, 0 h, 0 min, 11.144 sec + * ratio c/w: 0.671 speedup + ------------------------------------------------------------------ + * Total number of energy+grad calls: 1 + + CREST terminated normally. + +{% endcapture %} +{% include codecell.html content=output_file style="text-align:justify" %} +
+{% include defaulttab.html %} + +CREST produces 25 unique products and writes them sorted according to their relative energy to +to the file `crest_msreact_products.xyz`. Isomers are also written to `isomers.xyz`, fragmentpairs to `fragmentpairs.xyz`. +{: .text-justify } \ No newline at end of file diff --git a/page/examples/msreact-example_2.md b/page/examples/msreact-example_2.md new file mode 100644 index 0000000..3085ac8 --- /dev/null +++ b/page/examples/msreact-example_2.md @@ -0,0 +1,4987 @@ +--- +layout: default +title: MSREACT Example 2 +parent: MSREACT Examples +grand_parent: "Examples and Guides" +nav_order: 2 +toc: false +summary: "An example for generating isomers for an organic molcecule." +permalink: /page/examples/msreact/example_2.html +--- + +# {{page.title}} +{: .no_toc } + +{{ page.summary }} +{: .fs-6 .fw-300 } + +--- + +## Generating structural isomers of benzene + + + + +We want to generate structural isomers of benzene. Therefore, we provide as input file. As we only want to get unique fragments we use the -msmolbar flag to sort out duplicates with `molbar`. Our aim is to get all important valence isomers, so we use additional atom displacements with subsequent constrained optimizations between bond pairs '--msnshifts2 50' and with subsequent normal geometry optimizations `--msnshifts 5000` because bond-stretching alone is not sufficient for planar molecules like benzene. As we are only interested in isomers we use the `--msiso' flag. + +{% include note.html content="Note that the number of optimizations increases rapidly with the number of `msnshifts2 ` as for each atom displacement, all atom pairs are elongated in a separate geometry optimization. This option should only be used if a very extensive search for structures is desired." %} + +{: .text-justify } + + + +
+ + + + +
+ +
+ +{% include command.html cmd='crest benzene.xyz --msreact --msnshifts 5000 --msnshifts2 50 --msmolbar --msiso --T 28 +' %} +
+
+{% capture struc_file %} + +12 + +C -0.75958 1.16573 -0.00756 +C 0.63329 1.24740 -0.02467 +C 1.39696 0.07464 -0.02775 +C 0.75855 -1.16520 -0.00736 +C -0.63581 -1.24862 -0.02973 +C -1.39750 -0.07772 -0.03246 +H -1.32293 2.02983 0.02372 +H 1.32168 -2.02943 0.02457 +H 1.09830 2.16864 -0.03501 +H 2.42749 0.12699 -0.04502 +H -1.10042 -2.17001 -0.04415 +H -2.42795 -0.13055 -0.05280 + +{% endcapture %} +{% include codecell.html content=struc_file style="font-size:10px" %} +
+
+{% capture struc_file %} + 12 +-15.83263 p1 + C 0.2680583360 1.5407072863 0.0068739830 + C 1.4159120834 0.6673595645 0.0019030408 + C 0.9860109615 -0.6183725309 -0.0093638561 + C -0.4704162641 -0.6101210809 -0.0067708543 + C -1.2759819054 -1.6843701978 0.0053832555 + C -0.8597760090 0.7915601646 -0.0083274791 + H 0.3280247266 2.6150190949 0.0166406413 + H -0.8785891988 -2.6903478363 0.0480410250 + H 2.4352878497 1.0034558805 0.0118787789 + H 1.5766894873 -1.5128510811 0.0029391553 + H -2.3461311968 -1.5855768105 0.0564313894 + H -1.8756155034 1.1364205855 -0.0131722639 + 12 +-15.79787 p2 + C -0.1612542758 1.0368852116 0.2727369791 + C 1.2557469481 0.5910658998 0.1631878082 + C 1.2001334554 -0.6962705877 -0.1684844123 + C -0.2488996376 -1.0193852136 -0.2675992135 + C -1.0121962707 -0.1400789319 0.7040856683 + C -0.9971159093 0.2256150991 -0.7024006362 + H -0.4222028170 2.0565829315 0.5241048033 + H -0.5990872666 -2.0067682838 -0.5253125350 + H 2.1081298049 1.2242835769 0.3213703839 + H 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-2.2159710403 0.2966036044 + H 0.1459575417 1.4436262563 -0.2817611736 + H 1.5044599827 -0.4859149562 -1.8466515957 + H -1.6251466343 -0.8207131695 0.8389694995 + H -2.8383901132 0.8748058978 -0.4697793619 + 12 +-15.57054 p317 + C 1.1430432918 1.8684530075 0.1117490757 + C 1.7251418493 0.7433227580 0.1747353940 + C 1.0789557678 -0.6720064852 -0.1981848750 + C -0.1128236044 -1.0798414998 -0.0466703852 + C -1.5113766101 -0.9428199541 0.3107157484 + C -2.2725812362 0.1254937084 -0.3529538180 + H 0.1999970259 2.2988313956 -0.1226278842 + H -1.6113786637 -0.8605387445 1.4022266760 + H 2.7582398536 0.5845158810 0.4554211731 + H 1.8822822466 -1.2756240304 -0.5846735640 + H -2.0485591449 -1.8715439096 0.0521507479 + H -1.7806703137 0.6167147033 -1.1952419024 + 12 +-15.55152 p318 + C -0.6854671703 1.8382338050 -0.0985732149 + C 2.3458256564 -0.1479613625 0.1180256250 + C 1.1596067444 -0.6323833906 -0.0360337817 + C -0.0041449384 -1.3094738437 -0.0722054247 + C -1.3351761420 -1.0668177248 0.0892609851 + C -1.7729528240 1.1391876426 0.0012330457 + H 0.3260464618 1.4424396591 -0.1248327233 + H 0.1399361250 -2.3865839965 -0.2233030932 + H 2.9023094712 0.3143491367 -0.6878578972 + H 2.8393802218 -0.1354602005 1.0822908747 + H -1.9823237878 -0.0116507007 0.0815721370 + H -0.7421652949 2.9124507951 -0.1482128975 + +{% endcapture %} +{% include codecell.html content=struc_file style="font-size:10px" %} +
+
+{% capture output_file %} + + ╔════════════════════════════════════════════╗ + ║ ___ ___ ___ ___ _____ ║ + ║ / __| _ \ __/ __|_ _| ║ + ║ | (__| / _|\__ \ | | ║ + ║ \___|_|_\___|___/ |_| ║ + ║ ║ + ║ Conformer-Rotamer Ensemble Sampling Tool ║ + ║ based on the xTB methods ║ + ║ ║ + ╚════════════════════════════════════════════╝ + Version 3.0pre, Di 27. Feb 18:07:37 CET 2024 + commit (9967345) compiled by 'gorges@joey' + + Cite work conducted with this code as + + • P.Pracht, F.Bohle, S.Grimme, PCCP, 2020, 22, 7169-7192. + • S.Grimme, JCTC, 2019, 15, 2847-2862. + + for works involving QCG cite + + • S.Spicher, C.Plett, P.Pracht, A.Hansen, S.Grimme, + JCTC, 2022, 18 (5), 3174-3189. + • C.Plett, S. Grimme, + Angew. Chem. Int. Ed. 2023, 62, e202214477. + + for works involving MECP screening cite + + • P.Pracht, C.Bannwarth, JCTC, 2022, 18 (10), 6370-6385. + + Original code + P.Pracht, S.Grimme, Universität Bonn, MCTC + with help from (alphabetical order): + C.Bannwarth, F.Bohle, S.Ehlert, G.Feldmann, J.Gorges, + S.Grimme, C.Plett, P.Pracht, S.Spicher, P.Steinbach, + P.Wesolowski, F.Zeller + + Online documentation is available at + https://crest-lab.github.io/crest-docs/ + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License (LGPL) for more details. + + Command line input: + > crest in.xyz --msreact --msnshifts 5000 -msnshifts2 50 -T 28 -msmolbar -msiso + + -T 28 (CPUs/Threads selected) + +> Setting up backup calculator ... done. + ---------------- + Calculation info + ---------------- +> User-defined calculation level: + : xTB calculation via tblite lib + : GFN2-xTB level + : Molecular charge : 0 + : Fermi temperature : 300.00000 + : Accuracy : 1.00000 + : max SCC cycles : 500 + : Weight : 1.00000 + + + ======================================== + | | + | MSREACT | + | automated MS fragment generator | + | | + | University of Bonn, MCTC | + ======================================== + S. Grimme, P. Pracht, J. Gorges. + + Cite work conducted with this code as + + Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann, + Johannes Gorges, Marcel Müller, Tim Neudecker, Christoph Plett, Sebastian Spicher, Pit Steinbach, + Patryk A. Wesolowski, and Felix Zeller J. Chem. Phys., 2024, submitted. + + + ------------------------- + xTB Geometry Optimization + ------------------------- + Input energy successfully calculated. + msinput is:, + + LMO calculation ... done. +Protonation sides at atom positions: 5 6 4 3 1 2 + Add attractive potential for H-shifts: + # of distortions 75 + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 + done. +Shift atoms 5000 times and reoptimize + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 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2709 2710 2711 2712 2713 2714 2715 2716 2717 2718 2719 2720 2721 2722 2723 2724 2725 2726 2727 2728 2729 2730 2731 2732 2733 2734 2735 2736 2737 2738 2739 2740 2741 2742 2743 2744 2745 2746 2747 2748 2749 2750 2751 2752 2753 2754 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850 + done. + Detect fragments + Remaining structures: 7093 + Calling molbar for sorting out duplicates by molbar + sorted out 6501 fragments accoding to topology check + number of products is now: 592 +Calling CREGEN routine and sort out structures above energy window of 200.0000 kcal/mol +CREGEN> running RMSDs ... done. + reading product structures file crest_msreact_products.xyz + Remaining structures after cregen: 528 + Detect fragments + writing isomers to "isomers.xyz" and fragmentpairs to "fragmentpairs.xyz" + writing products to "crest_msreact_products.xyz" +======================================================== + number of printed structures: 318 + directory | fragment type | rel. energy [kcal/mol] + p1 isomer 23.46481273 + p2 isomer 45.27158900 + p3 isomer 53.85341484 + p4 isomer 55.79356746 + p5 isomer 56.37142839 + p6 isomer 59.41317389 + p7 isomer 61.06230016 + p8 isomer 61.12395297 + p9 isomer 61.42830761 + p10 isomer 61.63230467 + p11 isomer 62.46109408 + p12 isomer 62.47832549 + p13 isomer 62.58521545 + p14 isomer 65.20024196 + p15 isomer 65.25290256 + p16 isomer 66.19727922 + p17 isomer 67.78091233 + p18 isomer 67.84224510 + p19 isomer 68.16130229 + p20 isomer 68.53835391 + p21 isomer 68.73790820 + p22 isomer 69.30864689 + p23 isomer 69.48693488 + p24 isomer 70.46759414 + p25 isomer 70.99787730 + p26 isomer 71.13593566 + p27 isomer 71.16815827 + p28 isomer 71.37883830 + p29 isomer 71.59144478 + p30 isomer 71.96387793 + p31 isomer 72.42446361 + p32 isomer 72.79572959 + p33 isomer 74.21853202 + p34 isomer 75.17004346 + p35 isomer 75.71665442 + p36 isomer 75.79098919 + p37 isomer 76.96650269 + p38 isomer 77.55002375 + p39 isomer 77.79368568 + p40 isomer 78.56800727 + p41 isomer 78.90469120 + p42 isomer 79.20784103 + p43 isomer 79.66961270 + p44 isomer 80.54245955 + p45 isomer 80.93290222 + p46 isomer 81.02684667 + p47 isomer 82.33769513 + p48 isomer 82.95297445 + p49 isomer 84.11671587 + p50 isomer 84.11926983 + p51 isomer 84.40995104 + p52 isomer 85.14234245 + p53 isomer 85.18500055 + p54 isomer 85.20357483 + p55 isomer 85.30242639 + p56 isomer 86.63567067 + p57 isomer 87.21472387 + p58 isomer 87.92865395 + p59 isomer 89.17358882 + p60 isomer 89.42801253 + p61 isomer 89.69695054 + p62 isomer 90.23617571 + p63 isomer 90.75225205 + p64 isomer 90.79015362 + p65 isomer 91.65395807 + p66 isomer 92.05031815 + p67 isomer 92.34613867 + p68 isomer 94.17759409 + p69 isomer 94.39037001 + p70 isomer 95.02034559 + p71 isomer 95.23607080 + p72 isomer 95.48831078 + p73 isomer 95.53999246 + p74 isomer 95.57407878 + p75 isomer 95.60859180 + p76 isomer 95.68654730 + p77 isomer 95.73084947 + p78 isomer 95.76241947 + p79 isomer 95.84921658 + p80 isomer 95.85561718 + p81 isomer 95.90164500 + p82 isomer 95.93516028 + p83 isomer 96.03999201 + p84 isomer 96.44378181 + p85 isomer 96.48465778 + p86 isomer 96.61047343 + p87 isomer 96.80175086 + p88 isomer 96.80459976 + p89 isomer 97.19524323 + p90 isomer 98.35744098 + p91 isomer 98.57312853 + p92 isomer 98.69673535 + p93 isomer 99.17947211 + p94 isomer 99.78735937 + p95 isomer 99.84301946 + p96 isomer 100.07980388 + p97 isomer 100.18864540 + p98 isomer 100.35418867 + p99 isomer 100.38517509 +p100 isomer 100.59342666 +p101 isomer 100.97729303 +p102 isomer 101.17756268 +p103 isomer 101.45476499 +p104 isomer 101.94983859 +p105 isomer 102.07470670 +p106 isomer 102.10490246 +p107 isomer 102.27483830 +p108 isomer 102.45328944 +p109 isomer 103.14783575 +p110 isomer 103.59216894 +p111 isomer 103.71718765 +p112 isomer 104.29256991 +p113 isomer 104.54756466 +p114 isomer 105.19716247 +p115 isomer 105.60851376 +p116 isomer 105.61290632 +p117 isomer 105.81062201 +p118 isomer 105.96104230 +p119 isomer 105.97145896 +p120 isomer 107.05748961 +p121 isomer 107.14984645 +p122 isomer 107.34801394 +p123 isomer 108.04783761 +p124 isomer 108.05746360 +p125 isomer 108.92222814 +p126 isomer 109.12566043 +p127 isomer 109.33007792 +p128 isomer 109.35821544 +p129 isomer 109.37780629 +p130 isomer 109.52211464 +p131 isomer 111.31199757 +p132 isomer 111.94517345 +p133 isomer 112.02322936 +p134 isomer 112.02801725 +p135 isomer 112.06974036 +p136 isomer 112.19244356 +p137 isomer 112.21445032 +p138 isomer 112.34082445 +p139 isomer 112.56453785 +p140 isomer 112.60622958 +p141 isomer 112.69691725 +p142 isomer 113.40112093 +p143 isomer 113.42032900 +p144 isomer 113.75643562 +p145 isomer 114.05250087 +p146 isomer 114.08104628 +p147 isomer 114.15605876 +p148 isomer 114.22766386 +p149 isomer 114.30150918 +p150 isomer 114.50735739 +p151 isomer 115.23875733 +p152 isomer 115.32392292 +p153 isomer 116.70039632 +p154 isomer 116.80709176 +p155 isomer 117.12448605 +p156 isomer 117.47970034 +p157 isomer 117.66089997 +p158 isomer 117.95051442 +p159 isomer 118.01845487 +p160 isomer 118.02602891 +p161 isomer 118.15611790 +p162 isomer 118.18498961 +p163 isomer 118.26648427 +p164 isomer 118.42166736 +p165 isomer 118.45788721 +p166 isomer 118.58746164 +p167 isomer 118.60536448 +p168 isomer 118.80695818 +p169 isomer 118.85091522 +p170 isomer 118.85733464 +p171 isomer 118.93923090 +p172 isomer 119.16887427 +p173 isomer 119.17723269 +p174 isomer 119.20383910 +p175 isomer 119.35420919 +p176 isomer 119.61285605 +p177 isomer 119.68057059 +p178 isomer 119.77322864 +p179 isomer 119.87740777 +p180 isomer 119.95097698 +p181 isomer 119.96928770 +p182 isomer 120.10235736 +p183 isomer 120.61049571 +p184 isomer 120.70371852 +p185 isomer 120.97829156 +p186 isomer 121.07019660 +p187 isomer 121.20802278 +p188 isomer 121.35036075 +p189 isomer 121.44142493 +p190 isomer 121.71644351 +p191 isomer 121.80136436 +p192 isomer 122.11676945 +p193 isomer 122.29046407 +p194 isomer 122.77588658 +p195 isomer 122.99174356 +p196 isomer 123.11520605 +p197 isomer 123.15816535 +p198 isomer 123.39608557 +p199 isomer 123.51866327 +p200 isomer 123.65766917 +p201 isomer 123.97435437 +p202 isomer 124.17613632 +p203 isomer 124.21908934 +p204 isomer 125.62227583 +p205 isomer 125.66109356 +p206 isomer 125.78087257 +p207 isomer 125.83650756 +p208 isomer 126.05154878 +p209 isomer 126.28049562 +p210 isomer 126.70864533 +p211 isomer 126.92909568 +p212 isomer 127.12351694 +p213 isomer 127.52740714 +p214 isomer 127.77340341 +p215 isomer 129.06745972 +p216 isomer 129.06941127 +p217 isomer 129.46663732 +p218 isomer 129.59712792 +p219 isomer 130.38708077 +p220 isomer 130.42397205 +p221 isomer 130.51099506 +p222 isomer 131.14614760 +p223 isomer 131.16699974 +p224 isomer 131.92178696 +p225 isomer 131.98557330 +p226 isomer 132.04422661 +p227 isomer 132.13315726 +p228 isomer 132.37316080 +p229 isomer 132.45606108 +p230 isomer 132.70852697 +p231 isomer 132.86556121 +p232 isomer 132.86682251 +p233 isomer 132.95331841 +p234 isomer 134.08669465 +p235 isomer 134.09613867 +p236 isomer 134.35566404 +p237 isomer 134.51939381 +p238 isomer 134.53852657 +p239 isomer 134.72615190 +p240 isomer 134.83538248 +p241 isomer 134.90054934 +p242 isomer 135.19559174 +p243 isomer 135.20038591 +p244 isomer 135.64071559 +p245 isomer 135.74597403 +p246 isomer 136.12300682 +p247 isomer 136.72517119 +p248 isomer 137.14381413 +p249 isomer 138.52924837 +p250 isomer 138.73744974 +p251 isomer 140.53082790 +p252 isomer 140.90398895 +p253 isomer 141.74963327 +p254 isomer 141.82369822 +p255 isomer 142.47401138 +p256 isomer 143.04899831 +p257 isomer 143.07423675 +p258 isomer 143.09999601 +p259 isomer 143.27316352 +p260 isomer 143.56229479 +p261 isomer 144.19122244 +p262 isomer 144.64364422 +p263 isomer 147.16914395 +p264 isomer 147.67605238 +p265 isomer 147.86906801 +p266 isomer 149.03670627 +p267 isomer 150.72901147 +p268 isomer 150.78690549 +p269 isomer 151.38971620 +p270 isomer 151.56576398 +p271 isomer 152.50471895 +p272 isomer 152.74572024 +p273 isomer 153.37926008 +p274 isomer 156.55657273 +p275 isomer 157.03645433 +p276 isomer 158.15952686 +p277 isomer 158.98746286 +p278 isomer 159.91988546 +p279 isomer 160.78571676 +p280 isomer 160.87557611 +p281 isomer 161.65590925 +p282 isomer 162.79840320 +p283 isomer 162.84277439 +p284 isomer 163.45170331 +p285 isomer 163.82148837 +p286 isomer 165.30244210 +p287 isomer 165.52830159 +p288 isomer 165.95601205 +p289 isomer 166.38362210 +p290 isomer 166.46517323 +p291 isomer 167.62686897 +p292 isomer 167.77479178 +p293 isomer 168.03074662 +p294 isomer 168.24636515 +p295 isomer 169.15537537 +p296 isomer 169.79438082 +p297 isomer 170.67703565 +p298 isomer 171.11811206 +p299 isomer 171.23140889 +p300 isomer 171.41700110 +p301 isomer 171.48654170 +p302 isomer 172.56932184 +p303 isomer 173.20764958 +p304 isomer 174.33109862 +p305 isomer 174.46954603 +p306 isomer 174.83731051 +p307 isomer 175.89802115 +p308 isomer 179.98234227 +p309 isomer 180.25299338 +p310 isomer 180.89339190 +p311 isomer 181.03994674 +p312 isomer 182.56220942 +p313 isomer 182.92037928 +p314 isomer 185.21836917 +p315 isomer 185.46037448 +p316 isomer 186.48584418 +p317 isomer 187.92940463 +p318 isomer 199.86063132 +======================================================== + + sorted out 210 dissociated structure pairs + Number of generated isomers: 318 + Number of generated fragmentpairs: 210 + + ----------------- + Wall Time Summary + ----------------- + CREST runtime (total) 0 d, 0 h, 3 min, 36.905 sec + ------------------------------------------------------------------ + MSREACT ... 3 min, 36.863 sec ( 99.981%) + I/O and setup ... 0 min, 0.042 sec ( 0.019%) + ------------------------------------------------------------------ + * wall-time: 0 d, 0 h, 3 min, 36.905 sec + * cpu-time: 0 d, 0 h, 1 min, 31.905 sec + * ratio c/w: 0.424 speedup + ------------------------------------------------------------------ + * Total number of energy+grad calls: 1 + + CREST terminated normally. + +{% endcapture %} +{% include codecell.html content=output_file style="text-align:justify" %} +
+{% include defaulttab.html %} + +{% include image.html file="benzisos.png" alt="Isomers of benzene" caption="Selected generated isomers of benzene, the numbering corresponds to their ordering according to the relative energy of all obtained isomers." max-width=800 %} + +In total, we obtain 318 unique isomers, including the important valence isomers benzvalene (**2**), bicyclopropenyl (**117**), Dewar benzene (**5**) and the well-known compounds fulvene (**1**) and hexa-1,3-dien-5-yne (**12**). +{: .text-justify } \ No newline at end of file diff --git a/page/examples/msreact-examples.md b/page/examples/msreact-examples.md new file mode 100644 index 0000000..7a4254d --- /dev/null +++ b/page/examples/msreact-examples.md @@ -0,0 +1,19 @@ +--- +layout: default +title: MSREACT Examples +parent: "Examples and Guides" +nav_order: 9 +has_children: true +permalink: /page/examples/msreact +summary: "A collection of examples for the MSREACT subprogram." +toc: false +--- + +# {{page.title}} + +The following contains an overview of all MSREACT example applications of CREST. +{: .fs-6 .fw-300 } + + + + diff --git a/page/overview/workflows.md b/page/overview/workflows.md index aa59126..9ef52f8 100644 --- a/page/overview/workflows.md +++ b/page/overview/workflows.md @@ -153,6 +153,24 @@ Conducting a sequence of protonation and deprotonation screening steps can be us --- +## Automated Reaction Discovery for Mass Spectra Elucidation (MSREACT) + +For detailed information see [*J. Chem. Phys.*, **2024**, *submitted*.]{} + +The MSREACT tool of CREST aids reaction exploration with a special focus on +creating fragments and rearrangement products (isomers) occurring in mass spectrometry +(MS) experiments, such as electron ionization (EI) or Electrospray Ionization/Collision In- +duced Dissociation (CID/ESI). Systematic generation of possible products for the input +molecule is achieved through the application of constraining potentials between atom pairs +and optimization using an efficient SQM method. Interatomic distances are deliberately +extended well beyond their equilibrium values, inducing dissociation and rearrangement re- +action products. + +{: .text-justify } + +[Go to the MSREACT keyword documentation ]({{site.baseurl}}/page/documentation/msreact.html){: .btn .btn-blue } + + ## Quantum Cluster Growth (QCG) For detailed information see [*J. Chem. Theory Comput.*, **2022**, *18 (5)*, 3174-3189.](https://doi.org/10.1021/acs.jctc.2c00239) From f68031d5e0368dd57ad022fc8a028481621a6a31 Mon Sep 17 00:00:00 2001 From: gorges <58849467+gorges97@users.noreply.github.com> Date: Mon, 4 Mar 2024 17:36:46 +0100 Subject: [PATCH 2/3] added workflow figure --- _data/keywords.yml | 2 +- _data/msreact.yml | 4 ++-- assets/images/msreact-algo.png | Bin 0 -> 806703 bytes page/examples/msreact-example_1.md | 5 ++--- page/overview/workflows.md | 2 ++ 5 files changed, 7 insertions(+), 6 deletions(-) create mode 100644 assets/images/msreact-algo.png diff --git a/_data/keywords.yml b/_data/keywords.yml index a0c6c3f..bd65228 100644 --- a/_data/keywords.yml +++ b/_data/keywords.yml @@ -144,7 +144,7 @@ runtype: - cmd: --msreact type: MSREACT tool descript: > - Use the mass spectral fragment generator + Use the mass spectral fragment generator. MSREACT has several individual runtypes. See url: text: MSREACT keywords. diff --git a/_data/msreact.yml b/_data/msreact.yml index 5c550a4..45bbdef 100644 --- a/_data/msreact.yml +++ b/_data/msreact.yml @@ -14,7 +14,7 @@ msreactkeywords: - cmd: ---msnoattrh descript: > - deactivate attractive potential between hydrogen and LMO centers. + deactivate attractive potential between hydrogen atoms and LMO centers. - cmd: --msmolbar descript: > @@ -28,7 +28,7 @@ msreactkeywords: descript: > do not remove temporary files and MSDIR with constrained optimizations and write directories for isomers and fragmentpairs, as well as seperated fragment structures in - individual directories. The nomenclature of the directories is `p` for isomers and productpairs. + individual directories. The nomenclature of the directories is `p` for isomers and product pairs. 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zbGY{NZ>D}fdsj&Yuimcqm*H;C`Z8sri0c|PO(pHAVXKxzgM1VFb z^_}=6v1ArbU0?49L7mH-4@|!o@~p=a2s{UW!+99=QSnnNty9f`gUbWS>fR2<^S=j! z62`aA1IUX&%y4CKreZ2+s>$kde>|wrze2YzN>_1JJgCtS3n~Tv8j1BsGGY;Q3q=Wb zH69ko8`>`_DX6L@fQMEDwUrrCe*ruI8Wl9c&w{#c9y{{;9V-O4IB5E=LSQ|d`4ZH|$6>v^G90tU^ zkRuFttx{l05@ZjPGdaJ}i(lnd`<_2p&?7)c1L1uVj>ma7H)%+(VU+nt%^UwFo*R z1QRbRA=a6`9HN^z8C-i literal 0 HcmV?d00001 diff --git a/page/examples/msreact-example_1.md b/page/examples/msreact-example_1.md index c83feb4..adf3123 100644 --- a/page/examples/msreact-example_1.md +++ b/page/examples/msreact-example_1.md @@ -25,7 +25,7 @@ permalink: /page/examples/msreact/example_1.html {% include image.html file="msreact-example-1-1.png" alt="Bacillaene at GFN-FF level" caption="Most stable gas-phase structure of 2-pentanone at charge +1 with GFN2-xTB." max-width=400 %} -We want to investigate the fragmentation reactions of 2-pentanone in an EI-MS experiment. Therefore, we provide the lowest conformer found by `CREST` at charge +1 as input <2-pentanone.xyz>. We only want to get unique fragments so we use the -msmolbar flag to sort out duplicates with `molbar`. Before starting crest, we should make sure that `molbar` is properly installed and in our path. +We want to investigate the fragmentation reactions of 2-pentanone in an EI-MS experiment. Therefore, we provide the lowest conformer found by `CREST` at charge +1 as input <2-pentanone.xyz>. We only want to get unique fragments so we use the -msmolbar flag to sort out duplicates with `molbar`. Before starting crest, we should make sure that `molbar` is properly installed and can be executed globally. {: .text-justify } @@ -700,6 +700,5 @@ CREGEN> running RMSDs ... done. {% include defaulttab.html %} -CREST produces 25 unique products and writes them sorted according to their relative energy to -to the file `crest_msreact_products.xyz`. Isomers are also written to `isomers.xyz`, fragmentpairs to `fragmentpairs.xyz`. +CREST produces 25 unique products and writes them sorted according to their relative energy to the file `crest_msreact_products.xyz`. Additionally, isomers are written to `isomers.xyz`, fragmentpairs to `fragmentpairs.xyz`. {: .text-justify } \ No newline at end of file diff --git a/page/overview/workflows.md b/page/overview/workflows.md index 9ef52f8..7818508 100644 --- a/page/overview/workflows.md +++ b/page/overview/workflows.md @@ -168,6 +168,8 @@ action products. {: .text-justify } +{% include image.html file="msreact-algo.png" alt="MSREACT fragment generation workflow." caption="Basic concept of the MSREACT fragment generation workflow with the 2-pentanone molecule as an example." max-width=1000 %} + [Go to the MSREACT keyword documentation ]({{site.baseurl}}/page/documentation/msreact.html){: .btn .btn-blue } From 794edaddd188ebc1a47af5a483fad3589fe29920 Mon Sep 17 00:00:00 2001 From: gorges <58849467+gorges97@users.noreply.github.com> Date: Tue, 5 Mar 2024 10:07:04 +0100 Subject: [PATCH 3/3] commented out webrick in Gemfile again, was necessary for local build --- Gemfile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Gemfile b/Gemfile index daf3407..90179b1 100644 --- a/Gemfile +++ b/Gemfile @@ -8,4 +8,4 @@ gem 'github-pages', group: :jekyll_plugins gem "just-the-docs" -gem "webrick", "~> 1.7" +#gem "webrick", "~> 1.7"

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