[gmx-users] Lowering Torsional barrier for conformational sampling
mark.j.abraham at gmail.com
Mon Sep 14 16:58:28 CEST 2015
Not yet AFAIK, but people tend to use tools like PLUMED to help out with
On Mon, Sep 14, 2015 at 4:19 PM Arjun Kalra <akalra at purdue.edu> wrote:
> 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.
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users