[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 
using tpbconv.

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:

> Hi,
> is it possible to turn off electrostatic interactions between two 
> energy groups
> (keeping vdw unaltered)?
> Regards.
> Pedro.
> --
> Pedro Alexandre Lapido Loureiro
> Laboratório de Física Biológica
> Instituto de Biofísica
> Brasil
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