[gmx-users] replica exchange doubt

[Xavier Periole]

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


-- 
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 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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