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

[Justin Lemkul]

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

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

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