AMBER Archive (2003)

Subject: Re: Running MD

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Mon Jun 23 2003 - 07:10:23 CDT

how you deal with the problem depends on when
it happened. please give more details:

what amber version
when the error occurred
do you have any modified force field parameters or
   non-standard molecules
your equilibration procedure

send these to the amber list.

===================================================================
Carlos L. Simmerling, Ph.D.
Assistant Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
Stony Brook University Web: http://comp.chem.sunysb.edu/carlos
Stony Brook, NY 11794-5115 E-mail: carlos.simmerling_at_stonybrook.edu
===================================================================

----- Original Message -----
From: "Balvinder Singh" <bvs_at_imtech.res.in>
To: "AMBER" <amber_at_heimdal.compchem.ucsf.edu>
Sent: Monday, June 23, 2003 1:33 PM
Subject: Running MD

>
> An error is occuring while running MD with SHAKE on. It is
>
> "RESETTING OF COORDINATES CAN NOT BE ACCOMPLISHED
> DEVIATION IS TOO LARGE
> ........."
>
> in mdout. Can anyone give clue how to overconme this?
>
> Balvinder
>
>