[gmx-users] POTENTIAL ENERGY SURFACE SCAN

[Mark Abraham]

Hi,

Generate your configurations with some other tool, put them in a trajectory
file, and use
http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy

Mark

On Fri, 16 Jun 2017 11:13 Neha Gupta <nehaphysics17 at gmail.com> wrote:

> Hi gromacs users,
>
> How to do potential energy surface scan for organic molecule using Gromacs?
>
> What are the steps?
>
> Thanks,
> Neha
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