AMBER Archive (2005)

Subject: Re: AMBER: No exchange among replicas in REMD!

From: Peng Tao (amberhelp_at_gmail.com)
Date: Sun Dec 18 2005 - 19:45:03 CST


I made this temperature spacing according to YujiSugitaa,YukoOkamoto's
article: Chemical Physics Letters 314, (1999), 141–151
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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu