Re: AMBER: No exchange among replicas in REMD!

From: Carlos Simmerling <carlos.ilion.bio.sunysb.edu>
Date: Sun, 18 Dec 2005 21:23:14 -0500

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), 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 - 02:53:02 PST
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