[MMTK] object or module for molecule-centered grid

Jaroslaw Kalinowski jak at biogeo.uw.edu.pl
Fri Mar 10 21:42:22 CET 2006


Thre is a function MMTK.ChargeFit.evaluationPoints() that: "Returns a list 
of n points suitable for the evaluation of the electrostatic potential 
around object. The points are chosen at random and uniformly in a shell 
around the object such that no point has a distance larger than largest 
from any atom or smaller than smallest from any non-hydrogen atom.", but 
probably it is not exacly what you need...

   Best wishes,

Jaroslaw Kalinowski

On Fri, 10 Mar 2006, Andrew D. Fant wrote:
> Afternoon all,
>    Is there code in MMTK, or has anyone written any, that will take a molecule,
> orient it to the usual standards (center of gravity, aligned to principal
> moments of inertia) and generate a uniformly-spaced set of grid points to
> surround it?  I'll admit to being a novice, so I apologize if this is already in
> the API in a place I didn't look.  It doesn't seem like it would be too hard to
> code, so I'll try and write it myself if nobody else has, but before I spend a
> weekend cursing the keyboard, I figured that I should check.
> Thanks,
> 	Andy

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