[gmx-users] Non-bonded interactions
Pradip Kumar Biswas
p.biswas at csuohio.edu
Wed Dec 8 22:18:21 CET 2004
Yes. As vdw does not explicitly depend on charges, you can set your
desired charges to zero in an appropriate place.
I tested with setting mdatoms->chargeA[i] = 0; for the desired
atom_id's in a loop inside fnbf.c. It worked but you need to scan the
whole chargeA array.
** In the list Snadeep Somani gave an apparently simplified idea of
Another option is to intervene in the innerloops inside innerc.c. and
set charge[ii] and/or charge[jnr] to zero for the required charge
groups. It is working perfectly for me.
On Dec 8, 2004, at 6:42 AM, Pedro Alexandre Lapido Loureiro wrote:
> is it possible to turn off electrostatic interactions between two
> energy groups
> (keeping vdw unaltered)?
> Pedro Alexandre Lapido Loureiro
> Laboratório de Física Biológica
> Instituto de Biofísica
> gmx-users mailing list
> gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users