Dear Ambers,
I'd beg your advice involving in implementation of REMD in AMBER16 GPU ver.
pmemd.
I'm now running REMD by only setting chirality restraint
to Mdin file with highest temperature (remd.mdin.54, in my case).
(This is because setting chirality restraint terribly increase required
memory
Then, not allowing to perform my remd simulation on GPU)
Is this setting all right:
Is Remd.mdin.54 employed for replica in the highest temperature during
single REMD simulation?
I'm concerning if chirality restraint is applied only to #54 replica,
which started from the highest temperature with the restraint,
Even after replica exchange happens between the #54 and others.
I'm happy if you answer this question.
Best regards,
Kurisaki
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Received on Wed Mar 06 2019 - 22:30:04 PST
