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

jalem...@outerbanks.umaryland.edu | (410) 706-7441

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