[gmx-users] position restrain energy
scinikhil at gmail.com
Mon Apr 18 08:47:37 CEST 2016
i wanted to include position restrain to cyclic peptide nanotube c-alpha
atoms,i have generated posre_cpn.itp file and added
define = -DPOSRES
in mdp file.
and added in .top as
when i check with gmx energy i couldnt find an option for position restrain
energy ,is my restrain is working ?!
is it possible to know whether restrain is working or required increase
before completing the full 100ns MD?
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