[gmx-users] basic gromacs question

Erik Lindahl lindahl at stanford.edu
Tue Jun 17 18:32:01 CEST 2003


If you mean 3- or 4-body potentials I don´t know of a single package 
that can do it. It is simply too costly to be computationally 
effective, and there would be way too many parameters to adjust...



On Tuesday, June 17, 2003, at 09:25  AM, Aileen A. Nielsen wrote:

> Hi,
> I'm an undergrad chemistry major trying to get started on a summer 
> project. All I'm looking for is an md simulation package I can use as 
> a blackbox for the most part. However, I need to be able to adjust the 
> potentials and input parameters. Also, I need to work with more than 
> pair potentials. Would GROMACS be appropriate? If not, does anyone 
> have any other recommendations? I've been looking for several days 
> already and would appreciate any suggestions.
> Thanks,
> Aileen Nielsen
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