[gmx-users] Lowering Torsional barrier for conformational sampling

Arjun Kalra akalra at purdue.edu
Mon Sep 14 16:19:34 CEST 2015


I was wondering if there is an option in GROMACS to reduce the dihedral energy barrier of a bond (in a small molecule) to promote greater conformational sampling during a MD simulation?

Any help is much appreciated.


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