Dear Ambers,
Thank you for usual support.
I'd beg your advices with regard to editing prmtop file.
Is it possible to directly set restraint for amino acid chilarity to a
prmtop file,
for example, using parmed or any other open prmtop editor?
Also, is there any concern that a molecular dynamic is affected
by unexpected artificial forces, except the restraints?
I know this is not usual way, although I'm interested in this way.
I found that setting restraints seriously increase memory usage
so that my REMD simulation does not run with GPU.
(3 GPU allows 32 replica, although I need 60 or more.)
Best regards,
Kurisaki
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Received on Tue Mar 12 2019 - 18:30:03 PDT
