AMBER Archive (2009)

Subject: Re: [AMBER] production run terminates due to (*) symbols in xxx.rst

From: Vijay Manickam Achari (vjrajamany_at_yahoo.com)
Date: Thu Feb 05 2009 - 20:50:20 CST

Yes, I have heated the system step by step.
Anyway, I have submitted the job using iwarp=1.
Waiting for it to run.

Regards
Vijay

Vijay Manickam Achari
(Phd Student c/o Prof Rauzah Hashim)
Chemistry Department,
University of Malaya,
Malaysia
 vjramana_at_gmail.com

--- On Fri, 6/2/09, Bill Ross <ross_at_cgl.ucsf.edu> wrote:

> From: Bill Ross <ross_at_cgl.ucsf.edu>
> Subject: Re: [AMBER] production run terminates due to (*) symbols in xxx.rst
> To: amber_at_ambermd.org
> Date: Friday, 6 February, 2009, 1:42 AM
> '*' in restrt typically means bad equilibration.
> Look at the energies
> in mdout. Did you warm gradually?
>
> Bill
>
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