[gmx-users] Atomistic Simulation
jalemkul at vt.edu
Wed Dec 4 15:17:44 CET 2013
On 12/4/13 9:06 AM, panzu wrote:
> so How do I convert from .pdb to .gro the ?
You don't technically need one:
If you prefer to use .gro format, just convert with editconf. The job of
pdb2gmx is to produce a topology; the output of a force field-compliant
structure is a side effect. You already have a matching structure and a
topology, so there's no need to run pdb2gmx.
Justin A. Lemkul, Ph.D.
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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