intermolecular forces

Peter Slickers slickers at imb-jena.de
Tue Nov 14 03:55:07 EST 1995


Hi Don,
> 
> Does anybody have any interesting references for computing intermolecular  
> forces.  I have to many atoms to compute all the pairwise forces, and the  
> standard approach of ignoring pairs of atoms that are separated by some minimum  
> distance won't really do the trick.
> 
I have written to short C-program to calculate all nonbonding forces
between a macromolecule and a ligand. The force are calculated 
according to the old Amber force field parameter (Weiner 1986). 
Currently only Coulomb and van der Waals forces are calculated, 
the hydrogen bond term which should replace the van der Waals term 
in some cases is ignored. Coordinates are read from an Insight
'*.car'-file. 

If you are interested I can send you the source code.



Peter

---
Peter Slickers                                  slickers at imb-jena.de
Institut fuer Molekulare Biotechnologie
Beutenbergstrasse 11, Jena                      Tel.: +49-3641-65-6202
Postfach 10 08 13, D-07708 Jena, Germany        Fax:  +49-3641-65-6210



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