if you are created your system from a pdb file, rename the HIS to one of
HIE, HID or HIP, according to what you think the protonation states are.
adrian
On 7/20/17 6:26 PM, Thakur, Abhishek wrote:
> Hi,
>
> I am trying to make a complex file of my system and ligand, unfortunately, all my HIS is getting protonated and getting converted to either HIE or HIP.
>
>
> I was wondering is there any way to prevent this? or I can delete hydrogens from HIP to make it HIS in my prmtop and inpcrd file?
>
>
>
> Thanking you,
>
> -Abhishek
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--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Thu Jul 20 2017 - 15:30:02 PDT
