On Fri, Jul 21, 2017, Thakur, Abhishek wrote:
> It gets protonated and turn to HIP
It would very helpful to have details. The pdb4amber program just looks
at the hydrogens in the input file, and sets the residue name accordingly.
If pdb4amber is giving you HIP, it is either because there are both delta
and epsilon protons in the input file (in which case you need to remove
the ones you don't want), or there is a bug (in which case having an example
would be most helpful.)
(It's possible that reduce thinks there should be protons there, but that
would only come into play if you had added the "--reduce" option.)
....regards...dac
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Received on Fri Jul 21 2017 - 06:00:07 PDT
