[gmx-users] Pi-Cation

David spoel at xray.bmc.uu.se
Thu Sep 15 07:54:53 CEST 2005

On Wed, 2005-09-14 at 16:04 -0500, hassanal at purdue.edu wrote:
> Gromacs Users,
> This is a follow up on some previous emails regarding user defined potentials in
> Gromacs.
> * 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?
Not really, this is a fixed list that you have to define.

> Ali
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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