AMBER Archive (2001)

Subject: fatal error during equilibration of solvated system

From: Amesh Patel (paxabp_at_nottingham.ac.uk)
Date: Mon Nov 19 2001 - 08:31:39 CST

hello there!!
i am having a problem when trying to equilibrate a 1600 atom protein in a 15 angstrom solvent box. during the equilibration there is a fatal error following the statement - coordinate resetting (shake) was not accomplished in 3000 iterations. what on earth does this mean??? i am doing the equilibration with constant pressure with shake on (ntc=2, ntf=2). the system was being warmed gradually over 100000 steps from 0 to 298 K. can someone please shed light on this???
thanks muchly.
a patel.