AMBER Archive (2006)

Subject: Re: AMBER: Replica exchage: about exchange interval

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Wed May 31 2006 - 08:02:32 CDT


nstlim sets the interval, and the total simulation length
is set with numexchg.
nstlim * dt = time between exchange attempts
numexchg * nstlim * dt = total time

Atsutoshi Okabe wrote:

> Dear all,
>
> I want to do replica exchange molecular dynamics with sander program.
>
> Then, I want to set the replica exchange interval(= 0.4ps). But I donít
>
> know how can I set the interval value in sander program.
>
> (I set the time step =2fs and want to set total simulation time =100ns)
>
> Could you please give me any suggestion?
>
> Thank you.
>
> acci
>

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