[AMBER] constant ph md

From: Abhik Ghosh Moulick <abhik.ghosh.bose.res.in>
Date: Thu, 12 Aug 2021 10:52:41 +0530 (IST)

Recently I am trying to perform constant pH md simulation in implicit
solvent. During the building of input structure, I found that in tleap
file information regarding the disulfide bond is added. I didn't
understand the cause behind it. Could you please explain? Secondly if I
want to run a constant ph on another protein which have disulfide bond,
but I need to titrate only ASP and GLU, then does disulfide bond
information is needed to mention in tleap file?

I am new to amber so any kind of help is highly appreciable.

Thanking you
Best Regards

Abhik Ghosh Moulick (SRF)
Chemical, Biological & Macro-molecular Sciences
S.N.Bose National Centre For Basic Sciences
Salt-lake, Kolkata-700098
E.Mail: abhik.ghosh.bose.res.in
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Received on Wed Aug 11 2021 - 22:30:02 PDT
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