Mercurial > repos > chemteam > gmx_md
diff test-data/posres.itp @ 0:d97433b7d482 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 4546df85653df59e357c5865ac4e538ea71a3048
author | chemteam |
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date | Thu, 04 Oct 2018 18:23:17 -0400 |
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children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/posres.itp Thu Oct 04 18:23:17 2018 -0400 @@ -0,0 +1,1008 @@ +; In this topology include file, you will find position restraint +; entries for all the heavy atoms in your original pdb file. +; This means that all the protons which were added by pdb2gmx are +; not restrained. + +[ position_restraints ] +; atom type fx fy fz + 1 1 1000 1000 1000 + 5 1 1000 1000 1000 + 7 1 1000 1000 1000 + 10 1 1000 1000 1000 + 13 1 1000 1000 1000 + 16 1 1000 1000 1000 + 19 1 1000 1000 1000 + 23 1 1000 1000 1000 + 24 1 1000 1000 1000 + 25 1 1000 1000 1000 + 27 1 1000 1000 1000 + 29 1 1000 1000 1000 + 31 1 1000 1000 1000 + 35 1 1000 1000 1000 + 39 1 1000 1000 1000 + 40 1 1000 1000 1000 + 41 1 1000 1000 1000 + 43 1 1000 1000 1000 + 45 1 1000 1000 1000 + 48 1 1000 1000 1000 + 49 1 1000 1000 1000 + 51 1 1000 1000 1000 + 53 1 1000 1000 1000 + 55 1 1000 1000 1000 + 57 1 1000 1000 1000 + 59 1 1000 1000 1000 + 60 1 1000 1000 1000 + 61 1 1000 1000 1000 + 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