[gmx-developers] More about the Ekin issue.

Berk Hess hessb at mpip-mainz.mpg.de
Fri Aug 12 08:59:40 CEST 2005

> 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

BTW the CVS code also includes nice REMD code (in which I will fix the 
NPT part today).


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