[gmx-users] DSSP with custom residues
steph.jephthah at gmail.com
Tue Apr 26 17:50:38 CEST 2016
Ok. Thank you very much!
Den 26 apr 2016 15:00 skrev "Justin Lemkul" <jalemkul at vt.edu>:
> On 4/26/16 8:57 AM, Stephanie Jephthah wrote:
>> I'm simulating a protein conjugate and thus uses custom residues. Is there
>> any way to make the dssp program aware of the custom residues (and does it
>> make sense to do so)? I'm using gromacs 4.6.7 and the "new" dssp. I'm
>> assuming that the problem is not with do_dssp but with dssp, but please
>> correct me if I'm wrong.
> If you've got custom residues as integral parts of the protein, they need
> to be defined as such in residuetypes.dat, or otherwise defined in a
> suitable custom index group. Presumably you have to have done one or the
> other before running the simulation. If the custom residues have normal
> amino acid backbone features, doing DSSP analysis makes sense. If
> something is failing, run dssp directly, not via do_dssp, to determine if
> the failure is within dssp or do_dssp.
> 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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