Constraint failure in RATTLE algorithm

From: bora erdemli (
Date: Wed Jul 28 2004 - 15:05:47 CDT

Hi all:

what can be the reason for the following error?

 Constraint failure in RATTLE algorithm for atom 191!

is it related with the configuration file or the psf
or pdb file that i set it forthe simulation?

By the way, i am trying to do a simulation which is a
NVT ensemble of protein in a water box.



Do you Yahoo!?
New and Improved Yahoo! Mail - Send 10MB messages!

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:37:47 CST