AMBER Archive (2003)

Subject: Re: AMBER: protein MD - problem

From: David A. Case (case_at_scripps.edu)
Date: Mon Nov 24 2003 - 10:27:08 CST


On Mon, Nov 24, 2003, RAJA SWAMINATHAN wrote:

> vlimit exceeded for step 0; vmax = 15176.441
>
> COORDINATE RESETTING CANNOT BE ACCOMPLISHED,
> DEVIATION IS TOO LARGE
> NITER, NIT, LL, I AND J ARE : 0 0 13 33
> 35
>

There is most likely some problem with your initial coordinates, yielding
high initial energies and forces. You should try some initial minimization
to see if you can identify what is going on.

..good luck...dac

-- 

================================================================== David A. Case | e-mail: case_at_scripps.edu Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896 The Scripps Research Institute | phone: +1-858-784-9768 10550 N. Torrey Pines Rd. | home page: La Jolla CA 92037 USA | http://www.scripps.edu/case ================================================================== ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to amber_at_scripps.edu To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu