[gmx-users] Protein protein complex molecular dynamic simulation

[Justin Lemkul]

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

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

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