[gmx-users] how to let gromacs NOT calculate intra-molecular electrostatics in a molecule
Victor Rosas Garcia
rosas.victor at gmail.com
Wed Oct 21 03:37:25 CEST 2015
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
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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