AMBER Archive (2008)

Subject: Re: AMBER: tempi in Replica Exchange

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Thu Apr 10 2008 - 10:37:46 CDT

tempi is not used if ntx=5 and irest=1, so it is ignored.

On Thu, Apr 10, 2008 at 5:23 AM, <rebeca_at_mmb.pcb.ub.es> wrote:

> Hello,
>
> I am new in Replica Exchange simulations, and I have a doubt about it.
> In the test example included in amber 9, the paremeter for
>
> tempi = 0.0
>
> and temp0 varies along the selected range.
>
> My question is: Is tempi = 0.0 only until reaching temp0 or should it be
> always
> cero? Should it be equal to temp0 along the production of the REMD?
>
> Thank you very much for your help.
>
> Best wishes,
>
> Rebeca García Fandiño
> Parc Cientific de Barcelona
> rebeca_at_mmb.pcb.ub.es
>
>
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-- 
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Carlos L. Simmerling, Ph.D.
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