VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Fri Dec 26 2008 - 14:15:58 CST

On Thu, 25 Dec 2008, aneesh cna wrote:

AC> Dear VMD users,
AC> New year wishes to all. Is it possible to calculate
AC> Space distribution functions in VMD?

aneesh,

in principle, yes. the big question, however, is _which_
kind of spatial distribution are you interested in.

spatial occupancy and other simple cases can be computed
via the volmap command, in most other cases you'll have
to write a custom tcl/vmd script. please note that this
kind of analysis is very problem specific, and thus chances
that you get something that matches your specific problem
(it would help a lot, if you would present a more specific
description of what you are looking for) there is little
hope that there is a ready-to-use script/tool available.

cheers,
   axel.

AC> Thaks in Advance
AC> Aneesh
AC> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.