Re: AMBER: No exchange among replicas in REMD!

From: Peng Tao <amberhelp.gmail.com>
Date: Sun, 18 Dec 2005 20:45:03 -0500

I made this temperature spacing according to YujiSugitaa,YukoOkamoto's
article: Chemical Physics Letters 314, (1999), 141151
Replica-exchange molecular dynamics method for protein folding.
Their temperatures for REMD distribute exponentially. That's why my
temperatures are far away from each other above 400K.

I will set new temperatures more closer to each other, and rerun my
simulations.

Thanks for help.

Best regards,
Peng Tao
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Received on Mon Dec 19 2005 - 01:53:01 PST
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