[gmx-users] simulating complexes

Justin Lemkul jalemkul at vt.edu
Thu Jul 4 17:58:03 CEST 2013

On 7/4/13 11:52 AM, Ayesha Fatima wrote:
> Hi all, I am trying to simulate a protein complex of two protein with and a
> ligand. I would like to learn from other's experience, how to prepare the
> complex. do i prepare the protein components separately and then combine
> the gro files?

No need.  pdb2gmx deals with multiple chains just fine.



Justin A. Lemkul, Ph.D.
Postdoctoral Associate

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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