[gmx-developers] different nb parameters for inter and intramolecular interactions
shnek at tiscali.cz
Wed Jul 27 16:51:09 CEST 2005
> You could use tabulated LJ potentials.
> If you really only have two types of interactions
well, to describe my potential - it's intended (mostly) for use with
zeolites and their interaction with water. in the simulation, water is
the only "molecular" species that has interactions with itself. zeolite
and ions are just a collection of charged spheres interacting via
coulomb and buckingham potentials.
> you can fill the dispersion table with the one and the repulsion
> table with the other Buckingham potential and then set the c6 and
> c12 parameters appropriately.
could you please be more specific at this point? i'm afraid i didn't get
it. if you could point me to some manual or similar thing, it would be
_ at _"
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