[gmx-developers] More about the Ekin issue.
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
> 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
> 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).
More information about the gromacs.org_gmx-developers