AMBER Archive (2001)

Subject: Err in equilibration run

From: A.Madhumalar (malar_at_mbu.iisc.ernet.in)
Date: Sun Oct 28 2001 - 04:02:55 CST

Dear amber users
          When i tried to equilibrate the system of DNA+water with
constraints,after some initial runs i am getting the following errs

[ 0 (53984)]: segv (11). code 4, pc 0xc53d488, vaddr 0x6, alt-sp
0x1485f020
trial2[17]: 53984 Memory fault(coredump)

 and also i am getting like this in the md out file

COORDINATE RESETTING CANNOT BE ACCOMPLISHED,
     DEVIATION IS TOO LARGE
     NITER, NIT, LL, I AND J ARE : 0***** 30 80 81

I also tried by heating slowly & changing the box size.I really don't
understand what is happening? I will be thankful for any suggestions to
overcome this problem.

regards
madhu