[gmx-developers] Single Point Energy Calculation

Berk Hess hess at cbr.su.se
Wed Jul 15 10:53:32 CEST 2009

Erik Lindahl wrote:
> Hi,
> On Jul 15, 2009, at 5:41 AM, Mark Abraham wrote:
>> Ilya Chorny wrote:
>>> I am going to be testing alternative loop conformations and want to
>>> know the energy of each conformation.
> If they have the same sequence (read: same atoms->same topology) this
> should be quite straightforward. Have a look in src/mdlib/minimize.c
> where we have a wrapper routine to calculate "the" energy of a
> conformation!
Yes, but if the topology is the same the mdrun -rerun suggestion of Mark
will accomplish the same without any coding.

> Cheers,
> Erik
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