AMBER Archive (2005)

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

From: Carlos Simmerling (carlos_at_ilion.bio.sunysb.edu)
Date: Sun Dec 18 2005 - 20:23:14 CST

did you space them according to system size?

Peng Tao wrote:

> 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
>
>

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