[gmx-users] how to let gromacs NOT calculate intra-molecular electrostatics in a molecule

[Victor Rosas Garcia]

I guess you could try setting all your charges to zero in the topology.
Whether the result tells you something physically meaningful is up to you.

Just my two cents

Victor

2015-10-20 19:46 GMT-05:00 li he <parachuternewyork at gmail.com>:

> in other words, I want to just assume ALL intra-molecular electrostatics
> (charge-charge interaction) in this
> molecule are 0, instead of calculate them in the simulation.
>
> 2015-10-21 8:43 GMT+08:00 li he <parachuternewyork at gmail.com>:
>
> > Dear gmxers,
> > I am simulating a molecule or about 100 atoms.
> > I doNOT want gromacs calculate ALL intra-molecular electrostatics in this
> > molecule. How to do that?
> > Thank you so~ much.
> > yours
> > bob
> >
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