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

[li he]

Thank you for your suggestion, but I just want to skip intra-molecular
electrostatics, not inter-molecular electrostatics.
Will set a larger n_rexclude number in the itp file help?

2015-10-21 9:37 GMT+08:00 Victor Rosas Garcia <rosas.victor at gmail.com>:

> 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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