Subject: constraints im molecular dynamics

From: [email-masked] (Ferenc Molnar)
Date: Mon, 8 Nov 93 12:12:40 +0100

Dear Netters!

I am looking for information on methods to impose constraints
on molecules (constant bond-length etc.) in molecular 
dynamics simulations.

Does anybody know about a fast constraints-algorithm in connection 
with Gear's (predictor-corrector) or Verlet's (velocity verlet)
algorithm.

Thanks in advance.

Ferenc

Ferenc Molnar
---------------------------------------------------------------------------
Institut fuer Physikalische und Theoretische Chemie
- Lehrstuhl Prof. Dick -                   Tel.:  (+49) 941 943-4466 /-4486
Universitaet Regensburg                    Fax.:  (+49) 941 943-4488
Universitaetsstrasse 31
D-93053 Regensburg
Deutschland / Germany
---------------------------------------------------------------------------
EMail (SMTP):  [email-masked]
               [email-masked]
               [email-masked]
---------------------------------------------------------------------------
:-) There is more to live than increasing its speed.
                                       -- Ghandi  ;-)
---------------------------------------------------------------------------