Subject: constraint dynamics

From: [email-masked] (Margaret Mary Hurley)
Date: Mon, 24 Jun 1996 11:06:43 -0500

Hi Netters. 

     I am interested in using Ciccotti, Ferrario, and Ryckaert's 
  constraint dynamics algorithm (Mol. Phys. 1982, 47, 1253-1264)
  for rigid systems. Does anyone out there have a code which uses
  this? I'm currently using a velocity verlet integration scheme,
  but I'll take any application of the constraint algorithm that's out there.
  I'm working with a linear triatomic solvent, so standard SHAKE or
  RATTLE don't help me much. Any help is appreciated. 

                                     Maggie Hurley
                                     [email-masked]