[gmx-users] Pi-Cation

hassanal at purdue.edu hassanal at purdue.edu
Wed Sep 14 23:04:52 CEST 2005

Gromacs Users,

This is a follow up on some previous emails regarding user defined potentials in

* Has anyone had any experience with modeling Pi-cation interactions in Gromacs
(non-bonded interactions) without too much work. 

* I understand that gromacs-3.3 will have more flexibility with respect to this
but my first attempt at it, wasn't entirely succesful using force tables so I am
trying to look around for an "easier" alternative.

* Is the Morse potential strictly for bonded interactions. It would be nice to
have it for "inter atomic van der waal type" interactions as well, like DLPOLY
does. Is there any easy way to use Morse potentials in gromacs for this purpose?


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