[gmx-developers] decoupling in free energy calculations for binding

Berk Hess hess at cbr.su.se
Thu Jun 23 15:58:59 CEST 2011

On 06/23/2011 03:53 PM, Shirts, Michael (mrs5pt) wrote:
>> If not, we should think about extend the functionality of the pull code.
> I think that it might be useful to investigate ways to combine free energy
> and pull code functionality; they are fundamentally determining the same
> thing.  Something for 5.0, not 4.6 . . .
I don't think so.
The pull potential code is basically adding a potential term.
But for version 4 I put in lambda dependence, so it can be used
together with the free energy code.
This also allows you to change the restraint on a ligand as a function
of lambda.


More information about the gromacs.org_gmx-developers mailing list