AMBER Archive (2002)

Subject: restrt problem

From: Sanjeev B.S. (sanjeev_at_mbu.iisc.ernet.in)
Date: Tue Feb 19 2002 - 07:50:41 CST

Hello,
        Sometime back I did a 1.4ns simulation on a system with ~18,000
atoms. Now I wanted to continue from that point and I could not get any
further 'cos of resetting problems. I tried with restrt file that ends at
1400ps, 1390ps as well as 1380ps. All give the same problem. I haven't
changed the executables meanwhile. Can anyone suggest me how can I
continue the run and what is the reason for this behavior?

Thanks very much.
-Sanjeev

PS:

1) The following is the typical error:

     COORDINATE RESETTING CANNOT BE ACCOMPLISHED,
     DEVIATION IS TOO LARGE
     NITER, NIT, LL, I AND J ARE : 0 0 3 19 20

2) I am using IBM SP3 (same queue) and amber6.