[gmx-users] Writing PDB file so that protonation state of HIS is explicit by name

Justin Lemkul jalemkul at vt.edu
Mon Apr 23 17:19:01 CEST 2018

On 4/23/18 11:15 AM, Dawid das wrote:
> Dear All,
> Is it possible to create PDB file from XTC so that naming of histidine
> residues
> is HSE, HSD, HSP instead of HIS?

Yes, but only if they were named as such in the topology and therefore 
in the .tpr file being used to do the conversion.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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