[gmx-users] pdb2gmx question - protonation
jalemkul at vt.edu
Sat Feb 7 03:31:55 CET 2015
On 2/6/15 9:29 PM, Agnivo Gosai wrote:
> Dear Users
> I am using the default settings for the pdb2gmx program and I leave the
> protonation of AA residues to the program.
> Can anybody tell me about the default protonation states of LYS, ASP, GLU,
> CYS or HIS employed by pdb2gmx ?
> I checked the manual but it is not explicitly mentioned. Is there any
> literature available. I am sorry if I am asking for too much.
It is explained by reading pdb2gmx -h. The default protonation states for all
titratable residues are listed. Histidine protonation is determined by
proximity of groups that can participate in hydrogen bonding.
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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