[gmx-users] how to fix a molecule's initial configuration

li he parachuternewyork at gmail.com
Thu Aug 27 05:56:11 CEST 2015

Dear gmxers,
I want to fix a molecule's, e.g. octanol's, initial configuration in
Gromacs MD simulation.
I find some hints at
It reads that, I can apply distance restraint or use RMSD umbrella sampling
with PLUMED.
I wonder if there is smarter way to do that with GROMACS, since 6 years has
since that post? e.g. Does Gromacs has some utility similar to CHARMM's RMSD
restraint ("CONS RMSD" at
http://www.charmm.org/documentation/c33b2/cons.html# RMSD restraints)?
Any suggestion or comment will be highly appreciated.
Thank you.
Research School of Chemistry

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