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Commit message:
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit a8eac146d0f6b9696f4afaaaa96891e8e324f78e" |
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added:
test-data/oplsaa.ff-tip4p.itp |
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| diff -r bd858380ad7a -r 7568ae18908a test-data/oplsaa.ff-tip4p.itp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/oplsaa.ff-tip4p.itp Tue Dec 21 13:45:48 2021 +0000 |
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| @@ -0,0 +1,52 @@ +; +; 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 + |