AMBER Archive (2003)

Subject: Re: AMBER: sander: vlimit problem

From: David A. Case (case_at_scripps.edu)
Date: Tue Oct 14 2003 - 17:15:02 CDT

On Mon, Oct 13, 2003, Vikas Varshney wrote:

> I tried to run constant volume simulation in sander on my system which
> contains a oligomer of PMMA, CCl4 (solvent) and an AL203 suface on one end
> of my simulation box. I kept my surface fixed usind ibelly option. When I
> saw the out put, I see all the lines something like this.
>
> vlimit exceeded for step 1 ; vmax = 76.24084257546498

You probably have some bad initial energies. Make sure the system is
reasonably well minimized to begin with. Try a short MD simulation, setting
ntpr=1 and look at the energies carefully. You electrostatic energy looks
very large, but I can't tell much without more information.

..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