Thanks to all for the quick clarifications.
Andrea
----- Original Message -----
From: "Xavier Periole" <[EMAIL PROTECTED]>
To: "Discussion list for GROMACS users" <gmx-users@gromacs.org>
Sent: Tuesday, April 11, 2006 1:55 PM
Subject: Re: [gmx-users] replica exchange doubt
Andrea Carotti wrote:
Hi all gmx-ers,
I have a doubt concerning the REMD setup. Let's say I want to use 12
cpus to make a REMD at 2 different temp 300 and 400K of the same system.
Should I prepare every tpr file with the -np option set to 6?
and then run the mdrun with -np 12 -multi -s 300.tpr 400.tpr -replica
X -reseed?
I don't think that running each replica on more than one cpu is
implemented !!
The last doubt: is it possible/supported to make a REMD with an
Umbrella sampling (a force between 2 centers of mass)associated?
Thanks a lot
--
----------------------------------
Xavier Periole - Ph.D.
Dept. of Biophysical Chemistry / MD Group
Univ. of Groningen
Nijenborgh 4
9747 AG Groningen
The Netherlands
Tel: +31-503634329
Fax: +31-503634398
email: [EMAIL PROTECTED]
web-page: http://md.chem.rug.nl/~periole
----------------------------------
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