Re: AMBER: protein MD - problem

From: David A. Case <case.scripps.edu>
Date: Mon, 24 Nov 2003 08:27:08 -0800

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.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.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Mon Nov 24 2003 - 16:53:01 PST
Custom Search