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
Received on Fri Nov 08 2002 - 20:41:52 PST
