[gmx-users] question about gmx do_dssp
jalemkul at vt.edu
Sun Aug 6 02:33:44 CEST 2017
On 8/5/17 8:12 PM, Mark Abraham wrote:
> I'd start by checking if that last residue is a normal one...
The check_oo() function in gmx_do_dssp.cpp looks like it will not work correclty
for CHARMM, because it does not identify CHARMM termini, thereby ignoring the
C-terminus. It looks for O, O1, or OC1 (which actually doesn't appear to be
used by any force field). CHARMM uses OT1/OT2 for COO- termini, so a check for
OT1 needs to be added.
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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