[gmx-users] linear molecule

Yuguang Mu ygmu at theochem.uni-frankfurt.de
Tue Aug 5 10:02:01 CEST 2003

The point is that , as to my knowledge, the dummy particles have no van
der Waals interaction. But I want to have these, How can I do ?

Dr. Yuguang Mu
Institute for Physical and Theoretical Chemistry
J.W. Goethe University Frankfurt am Main
Marie Curie Str. 11
60439 Frankfurt/Main, Germany
Tel: +49-(0)69-798-29711

On 5 Aug 2003, David wrote:

> On Tue, 2003-08-05 at 09:39, Yuguang Mu wrote:
> > I have a linear molecule motif, like C=C=C=C,
> > Do you have some ideas to maintain such linear bonds ?
> >
> Yes you have to use dummy particles for the atoms on the line.

More information about the gromacs.org_gmx-users mailing list