[gmx-users] Lowering Torsional barrier for conformational sampling

[Mark Abraham]

Hi,

Not yet AFAIK, but people tend to use tools like PLUMED to help out with
this.

Mark

On Mon, Sep 14, 2015 at 4:19 PM Arjun Kalra <akalra at purdue.edu> wrote:

> Hello,
>
> 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.
>
> Thanks,
> Andy
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