[gmx-users] Re: single point calculation with gromacs

[Mark Abraham]

On Wed, Nov 6, 2013 at 4:07 PM, fantasticqhl <fantasticqhl at gmail.com> wrote:

> Dear Justin,
>
> I am sorry for the late reply. I still can't figure it out.
>

It isn't rocket science - your two .mdp files describe totally different
model physics. To compare things, change as few things as necessary to
generate the comparison. So use the same input .mdp file for the MD vs EM
single-point comparison, just changing the "integrator" line, and maybe
unconstrained-start (I forget the details). And be aware of
http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy

Mark

Could you please send me the mdp file which was used for your single point
> calculations.
> I want to do some comparison and then solve the problem.
> Thanks very much!
>
>
> All the best,
> Qinghua
>
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