[gmx-users] Minimisation restraints

Thomas Evangelidis tevang3 at gmail.com
Thu Feb 24 18:01:56 CET 2011

Have a look at side-chain optimization programs like SCWRL4 (
http://dunbrack.fccc.edu/scwrl4/index.php). If this is what you are looking
for then running SCRWL4 will be much easier than setting up your one
restraints in GROMACS.


On 24 February 2011 12:31, Carla Jamous <carlajamous at gmail.com> wrote:

> Hi everyone,
> please I don't have access to the mailing list, (there must be a problem in
> the archive) and I need to know if there's a way of doing energy
> minimisation with restraints on the backbone. In other words, I want to
> minimize the sidechaines in my protein without moving (or minimizing) the
> backbone. Please has anyone done this before?
> Thank you.
> Carla
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Thomas Evangelidis

PhD student

Biomedical Research Foundation, Academy of Athens

4 Soranou Ephessiou , 115 27 Athens, Greece

email: tevang at bioacademy.gr

          tevang3 at gmail.com

website: https://sites.google.com/site/thomasevangelidishomepage/
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