[gmx-users] pdb2gmx on HID HIE and HIP

Justin Lemkul jalemkul at vt.edu
Sat Apr 25 15:10:25 CEST 2015

On 4/25/15 5:35 AM, Brett wrote:
> Dear All,
> Will you please tell me which software or server can handle a PDB file so that the HIS residues in the original PDB file will be automatically changed into HID, HIE and HIP in the new PDB file, which can be processed by pdb2gmx, based on the H patten in the HIS residues in the original PDB file?

Does "H pattern" mean the actual atoms or the hydrogen bonding network.  If the 
former, that means you already have the H atoms built and you just need to 
change the residue names.  If the latter, that's exactly what pdb2gmx does.



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


More information about the gromacs.org_gmx-users mailing list