[gmx-users] Minimisation restraints

Justin A. Lemkul jalemkul at vt.edu
Thu Feb 24 12:35:16 CET 2011

Carla Jamous 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?

Use genrestr to create a custom position restraint .itp file.


> Thank you.
> Carla


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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