[gmx-developers] More about the Ekin issue.

Xavier Periole x.periole at rug.nl
Mon Aug 15 18:17:15 CEST 2005

Berk Hess wrote:

>> Ok, I sorted out the problems.
>> 1) for the small system, the reaction-field was actually gone from 
>> the mdp file
>> I used to run gmx33b. Using the tpr from gmx3.1 gives a difference of 
>> Epot
>> but this time it is what one would expect from the difference of T.
>> 2) for the big system the RF for excluded atoms was responsible. 
>> Again using
>> the tpr from gmx3.1 give a difference but expected from the 
>> difference in T.
>> I'd like to get more detail about this RF correction that is included 
>> (or excluded)
>> in gmx33. could you be more precise ?
> See the CVS manual and the CVS mdp_opt.html
where can I find the CVS Manual ?

> BTW the CVS code also includes nice REMD code (in which I will fix the 
> NPT part today).
I know about this version... and actually tried it. But I am used to 
another one where I can
manipulate everything very easily !! Next project probably ... where 
would I find the analysis
tools of REMD ??


> Berk.
> _______________________________________________
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the www 
> interface or send it to gmx-developers-request at gromacs.org.

 Xavier Periole - Ph.D.

 Dept. of Biophysical Chemistry / MD Group   
 Univ. of Groningen
 Nijenborgh 4
 9747 AG Groningen
 The Netherlands
 Tel: +31-503634329
 Fax: +31-503634800
 email: x.periole at rug.nl
 web-page: http://md.chem.rug.nl/~periole

More information about the gromacs.org_gmx-developers mailing list