VMD-L Mailing List

From: ChenFei (chenfeifei_at_cad.zju.edu.cn)
Date: Tue Feb 26 2008 - 01:10:29 CST

I'm sorry that I didn't express myself exactly.
I just want to compute the force first.
I don't major chemistry, so I have no idea how to write the script code.
I asked one person who majors chemistry, he gave me one file about force
field parameter,
now, I'll try to compute the force between two atoms.
Good luck.
Thank you.

-----邮件原件-----
发件人: owner-vmd-l_at_ks.uiuc.edu [mailto:owner-vmd-l_at_ks.uiuc.edu] 代表 Axel
Kohlmeyer
发送时间: 2008年2月26日 星期二 00:09
收件人: ChenFei
抄送: vmd-l_at_ks.uiuc.edu
主题: Re: vmd-l: classify and compute the forces between two atoms

On Mon, 25 Feb 2008, ChenFei wrote:

CF> Hello, I want to classify the interactions between two atoms and
CF> compute the forces between them.

classify how?

CF> Can VMD do that? Is there anyone who has some advice?

VMD has no intrinsic modeling capabilities, so you'd have to write some
script code (TCL or Python) to compute those forces yourself.

cheers,
   axel.

CF> Thank you.
CF> Chen Fei
CF> 

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