Thank you very much for your reply.
I kind of figure this out from Swail's wiki at
http://jswails.wikidot.com/explicit-solvent-constant-ph-md
cpinutil.py -p <prmtop_in> -igb 2 -o <cpin_out> -op <prmtop_out>
-resnames HIP,CYS
probably will only titrate the HIP and CYS residues.
I am trying to simulate a very small protein at pH 7.
Propka says only the histidine and cysteine have a pKa in 6-8.
The cysteine pka is probably 6-8 because of previous papers on similar
proteins in the literature.
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Received on Thu Sep 28 2017 - 11:30:04 PDT
