[gmx-users] Protein protein complex molecular dynamic simulation

Justin Lemkul jalemkul at vt.edu
Sun Feb 25 15:41:06 CET 2018

On 2/24/18 7:06 AM, SHYANTANI MAITI wrote:
> Can molecular dynamic simulation be performed over protein-protein
> complexes using gromacs?

Yes. This scenario is functionally no different than a single protein. 
pdb2gmx can write a topology for any multi-chain system, provided the 
input coordinate file explicitly includes chain breaks (TER) or 
different chain identifiers.



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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