[gmx-users] RE: FEP : separating components of dgdl

Berk Hess gmx3 at hotmail.com
Mon Jan 28 16:58:50 CET 2008

> Date: Mon, 28 Jan 2008 16:44:35 +0100
> From: michael.bon at cea.fr
> To: gmx-users at gromacs.org
> Subject: FEP : separating components of dgdl
> Hi,
> I would like to know if there is a way to see the values of each components (angles, dihedrals, Coulomb...) of dgdl when performing FEP, to check whether I correctly defined the topology of state B.
> Many thanks,
> Michael Bon

mdrun -sepdvdl


Express yourself instantly with MSN Messenger! Download today it's FREE!

More information about the gromacs.org_gmx-users mailing list