[gmx-developers] More about the Ekin issue.

[Berk Hess]

>
> 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).

Berk.