comparison test-data/posres.itp @ 0:644ca8dfdf28 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 177cab098ac548bfdecba9d9f04614aec5f6c618
author chemteam
date Thu, 04 Oct 2018 17:39:10 -0400
parents
children 4da9ee404eab
comparison
equal deleted inserted replaced
-1:000000000000 0:644ca8dfdf28
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
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