About :ERROR TERMINATION DUE TO SHAKE OR TORCON

From: sxzheng <sxzheng_at_mail.shcnc.ac.cn>
Date: Mon 31 Dec 2001 11:24:17 +0800

Hello,
       I use gibbs module to calculate the absolute free energy .The molcule I used to perturb has a plane ring.I have used ntc=ntf=3,dt=0.1E-2,ncorc=1,itimth=1, nstmeq=5000,nstmul=15000,isldyn=-3,idifrg=1,
but it terminate with the err as title.
What's problem of it,how can I do next?
eagerly for your help
Best regards
sxzheng
Received on Sun Dec 30 2001 - 19:24:17 PST