Mercurial > repos > chemteam > gmx_energy
view test-data/oplsaa.ff-tip4p.itp @ 14:593c63b5aff8 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
author | chemteam |
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date | Tue, 22 Mar 2022 17:42:04 +0000 |
parents | fdf2cc80adb5 |
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; ; Note the strange order of atoms to make it faster in gromacs. ; [ moleculetype ] ; molname nrexcl SOL 2 [ atoms ] ; id at type res nr residu name at name cg nr charge 1 opls_113 1 SOL OW 1 0.0 2 opls_114 1 SOL HW1 1 0.52 3 opls_114 1 SOL HW2 1 0.52 4 opls_115 1 SOL MW 1 -1.04 #ifndef FLEXIBLE [ settles ] ; OW funct doh dhh 1 1 0.09572 0.15139 #else [ bonds ] ; i j funct length force.c. 1 2 1 0.09572 502416.0 0.09572 502416.0 1 3 1 0.09572 502416.0 0.09572 502416.0 [ angles ] ; i j k funct angle force.c. 2 1 3 1 104.52 628.02 104.52 628.02 #endif [ exclusions ] 1 2 3 4 2 1 3 4 3 1 2 4 4 1 2 3 ; The position of the virtual site is computed as follows: ; ; O ; ; D ; ; H H ; ; const = distance (OD) / [ cos (angle(DOH)) * distance (OH) ] ; 0.015 nm / [ cos (52.26 deg) * 0.09572 nm ] ; Vsite pos x4 = x1 + a*(x2-x1) + b*(x3-x1) [ virtual_sites3 ] ; Vsite from funct a b 4 1 2 3 1 0.128012065 0.128012065