Subject: GROMOS87-problem

From: david de corte <[email-masked]>
Date: Tue, 28 Jan 1997 17:58:50 +0100

Hello,
I'm a Phd-student staring a work on MD using the GROMOS87 program.
I've tried the program out and have had some problems in the 
minimization part. How did y proceed:
        1) I created a molecular topology file (no problems)
        2) I created a waterbox + a solute-ion (no problems)
        3) Then I wanted to do a minimization but the following
error-message appeared: COORDINATE RESETTING CANNOT BE ACCOMPLISHED,
DEVIATION IS TOO LARGE
NITER, NIT, NN, LL, L, I AND J ARE :    0    1    1    2*****    1    3
 
I don't now where the problems come from and therefor I would find it
very kind if someone could help me with this problem.
Kind regards,
			David

-- 
David De Corte				
Institute of Inorganic Chemistry	Tel: 0041-26-300.87.52(49)
University Fribourg			e-mail: [email-masked]
CH-1700 Switzerland