[gmx-users] Keeping cis configuration of a molecule

Justin Lemkul jalemkul at vt.edu
Mon Feb 26 13:51:10 CET 2018

On 2/26/18 7:28 AM, Anjana Jayasinghe wrote:
> Dear All,
> I want to keep the cis configuration of my molecule in MD simulation. How can I do that? Could you please help me?

Likely you need a dihedral restraint. Refer to the manual.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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