Re: [gmx-users] replica exchange doubt

Hi all, I've another question, in the manual (page 39) a REMD calculator is mentioned. Where is it? I've tried to search it on the website without success. Thanks again Andrea ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.

Re: [gmx-users] replica exchange doubt

Andrea Carotti wrote: Hi all, I've another question, in the manual (page 39) a REMD calculator is mentioned. Where is it? I've tried to search it on the website without success. It's on the TODO list. Thanks again Andrea ___ gmx-users mailing lis

Re: [gmx-users] replica exchange doubt

Thanks to all for the quick clarifications. Andrea - Original Message - From: "Xavier Periole" <[EMAIL PROTECTED]> To: "Discussion list for GROMACS users" Sent: Tuesday, April 11, 2006 1:55 PM Subject: Re: [gmx-users] replica exchange doubt Andrea Carotti

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

RE: [gmx-users] replica exchange doubt

From: "Andrea Carotti" <[EMAIL PROTECTED]> Reply-To: Discussion list for GROMACS users To: Subject: [gmx-users] replica exchange doubt Date: Tue, 11 Apr 2006 13:14:51 +0200 Hi all gmx-ers, I have a doubt concerning the REMD setup. Let's say I want to use 12 cpus

[gmx-users] replica exchange doubt

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 -re