Subject: Re: problem about dynamics
From: Markus Heller
Date: May 11, 2006

Previous: 125

Hi to all!

hi,

Ive finished the structure calculation of a protein and now work on
its dynamics. Unfortunately I found its fully anisotropic. As a newer,
I dont know how to study .And with chemistry background, Im confused
with so many formula in the articles.

same here. thats normal ...

And so I ask for help here.Hope to get information from someone and
thank you!

as josh pointed out, TENSOR is certainly an option.

however, i prefer to do this kind of stuff on the command line, and i
use modelfree with fastMF as an ``interface. the latter is a
perl-script written by roger cole while graduating in pat lorias
group. works like a charm (setting up a modelfree run takes about 1
minute). and when you work your way through the code, you get a good
idea of how the model selection actually works ...

if that sounds tempting to you, look here:

http://xbeams.chem.yale.edu/~loria/software.htm

hth
markus