[gmx-users] Question about pdb2gmx

Justin Lemkul jalemkul at vt.edu
Mon Jul 27 13:47:15 CEST 2015

On 7/27/15 6:48 AM, Eric Smoll wrote:
> Hello gromacs users,
> As far as I understand, pdb2gmx only works for the residues/molecules
> defined in aminoacids.rtp. It cannot read coordinate data and infer the
> atomtype, charge, and connectivity from the structure file atomnames,
> correct?




Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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


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