VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Wed Nov 21 2007 - 14:20:15 CST

On Mon, 19 Nov 2007, Jianhui Tian wrote:

JT> Hi vmd users,

dear jianhui,

JT> Some one asked a question about how to calculate the density of a uniform
JT> unit. Later he himself figured out a way to get the box information for some
JT> way to do the density calculation.

can you please point out the specific email in the list archive.
i could not find out what you are referring to.

JT> My problem is the density of my unit is not uniform and I want to calculate
JT> the density of the different parts. How can I do it? Or If I can get the
JT> volume of the not well shaped molecules, I can also get the density. But
JT> It's hard to get the not well shaped molecules correctly. Anybody has any
JT> hint about how to solve the problem? Thanks a lot.

please provide an example. from your description it is next to
impossible to find out what you want to do (and thus help you,
as you induce from the lack of replies to your mail until now).

cheers,
   axel.

JT>
JT> Jianhui
JT> 

-- 
=======================================================================
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.