[gmx-developers] pull code generalization feedback request

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Mon Oct 21 17:37:06 CEST 2013

Hi, Xavier-

> I realise that this is a bit late but it would be really great to be able to
> include multi-dimensional umbrella sampling with the option to define multiple
> bonds, angles and dihedrals simultaneously.

Can you define "multi-dimensional" in this context?  If the bond, angles,
and dihedrals are defined simultaneously, then isn't there just one
dimension?  What is the second dimension?

It's possible some of this can be done now, actually, depending on what you
mean. But if you can be more clear as to exactly what the dimensions you
want to simulate now, and how you code the restraints in currently, then it
will be very straightforward to include such functionality in what is
already planned for 5.0.

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu

More information about the gromacs.org_gmx-developers mailing list