Mercurial > repos > chemteam > gmx_restraints

comparison test-data/posres.itp @ 0:72c2b7992c26 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit a71d03531d57b87b5e3ce40ee7d974fbe53a1dfa"
author chemteam
date Wed, 20 Nov 2019 11:14:52 -0500
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children ca6a4740114e
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-1:000000000000 0:72c2b7992c26
1 ; In this topology include file, you will find position restraint
2 ; entries for all the heavy atoms in your original pdb file.
3 ; This means that all the protons which were added by pdb2gmx are
4 ; not restrained.
5
6 [ position_restraints ]
7 ; atom type fx fy fz
8 1 1 1000 1000 1000
9 5 1 1000 1000 1000
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