[gmx-developers] introduce effective potential

[Berk Hess]

>Dear Berk and David,
>
>I added the userreals to forcerec.h as follow

>Is it correct? And how can I put inputrec into bondfree.c?

Yes that is correct.
But if you have added the userreals to the forcerec, you do
not need the inputrec in bondfree.c.
The only thing you need to do is copy the values of the
userreals from ir to fr in init_forcerec in mdlib/force.c

We will probably also add this in the next release.

Berk.

_________________________________________________________________
MSN Search, for accurate results! http://search.msn.nl