[gmx-users] replica exchange doubt

[Andrea Carotti]

Thanks to all for the quick clarifications.
Andrea

----- Original Message ----- 
From: "Xavier Periole" <x.periole at rug.nl>
To: "Discussion list for GROMACS users" <gmx-users at 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: x.periole at rug.nl
> web-page: http://md.chem.rug.nl/~periole
> ----------------------------------
> 
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