[gmx-users] virtual sites

Gavin Melaugh gmelaugh01 at qub.ac.uk
Thu May 5 18:00:37 CEST 2011

Hi Sikandar

Cheers. How do you actually define the energy groups?


Sikandar Mashayak wrote:
> yes, you can make virtual sites interact with only specific sites by
> using Energy Exclusion between energy groups. This can be done by
> defining energy groups for virtual sites and other atoms, then exclude
> or include the non-bonded interactions between them accordingly...
> On Thu, May 5, 2011 at 7:30 AM, Gavin Melaugh <gmelaugh01 at qub.ac.uk
> <mailto:gmelaugh01 at qub.ac.uk>> wrote:
>     Hi All
>     Is it possible to have a virtual site interact with only specific
>     atoms
>     and not interact at all with everything else?
>     Cheers
>     Gavin
>     --
>     gmx-users mailing list    gmx-users at gromacs.org
>     <mailto:gmx-users at gromacs.org>
>     http://lists.gromacs.org/mailman/listinfo/gmx-users
>     Please search the archive at
>     http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>     Please don't post (un)subscribe requests to the list. Use the
>     www interface or send it to gmx-users-request at gromacs.org
>     <mailto:gmx-users-request at gromacs.org>.
>     Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

More information about the gromacs.org_gmx-users mailing list