[AMBER] Error while running equilibrium step

From: Ramesh M via AMBER <amber.ambermd.org>
Date: Mon, 9 Sep 2024 11:59:32 +0530

Dear AMBER users,

I am getting the following error while running equilibrium step. Could you
please kindly help me to fix it?

*Error:*

vlimit exceeded for step 1239; vmax = 19572.4597

     Coordinate resetting (SHAKE) cannot be accomplished,
     deviation is too large
     NITER, NIT, LL, I and J are : 0 0 779 1013 1012

     Note: This is usually a symptom of some deeper
     problem with the energetics of the system.
"equil.out" 233L, 11080C

*Thanks & Regards*
*Ramesh M *


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber

Received on Mon Sep 09 2024 - 00:00:02 PDT