VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Sun Jul 01 2007 - 21:34:56 CDT

On Fri, 29 Jun 2007, lily jin wrote:

LJ> Hi,
LJ> This question is not based on VMD usage. But you may know how.
LJ> I am trying to find the equation to calculate the force/energy of a hydrogen bond.

lily,

there is no special equation for hydrogen bonds (in fact the whole
concept of hydrogen bonds ist more of an empirical nature than an
explicite force contribution).

the interactions between not explicitely bonded atoms
are taken from the corresponding force field entries
for those pair of atoms. this has been discussed here
in this list several time, check the mailing list archives
for more details.

cheers,
   axel.

LJ> Thank you!
LJ>
LJ> Lily
LJ>
LJ>
LJ>
LJ> ____________________________________________________________________________________
LJ> Moody friends. Drama queens. Your life? Nope! - their life, your story. Play Sims Stories at Yahoo! Games.
LJ> http://sims.yahoo.com/ 

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