[gmx-developers] introduce effective potential

[Berk Hess]

> > At the moment, whenever I try with each value of q and epsilon, I have 
>to
> > compile the gromacs. It is very time consumming and of course it is a 
>very
> > bad way. How can I introduce these parameters into the *mdp file?
> >
>you can use: userreal1 and userreal2

A very nice idea David!
But the inputrec is not available in bondfree.c.
Maybe it would be convenient to add the userreals to the forcerec as well?
Probably people would often want to use them in some part of the force code.

Berk.

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