AMBER Archive (2002)

Subject: Problem in run

From: Monica (monicdbs_at_iitr.ernet.in)
Date: Fri Nov 08 2002 - 22:41:52 CST

Dear Amberites,
I am running DRUG-DNA complex using NMR distances in explicit water.
Minimization was done successfullt but when I am running initial
equilibration it gave following error

Rescaling velocities by 35.16041
     COORDINATE RESETTING CANNOT BE ACCOMPLISHED,
     DEVIATION IS TOO LARGE
     NITER, NIT, LL, I AND J ARE : 0 1 191 460 466
I am not able to understand the error?
Please help.
Thank you
Monica
Deptt. of Biotech
IITR
Roorkee
India