Subject: calculation of stress with SHAKE/RATTLE

From: Vemparala Satyavani <[email-masked]>
Date: Thu, 9 Aug 2001 10:32:20 -0500 (CDT)

Hi,

how does one calculate the stresses when constraint dynamics is used? or
is there a way to seperate the constraint forces as two equal and opposite
forces so that the stress calculation is simple?(am using the RATTLE
routine provided in Allen & Tildesley book)

Thanks
vani