AMBER Archive (2004)

Subject: Re: AMBER: error in minimization

From: David A. Case (case_at_scripps.edu)
Date: Tue Jan 13 2004 - 10:48:50 CST

On Tue, Jan 13, 2004, Itziar Maestre Asenjo wrote:

> Exceeding lastrst
> lastrst = 2000000
> top_stk= 1981176
> isize = 150744
> request= 2131920
> Increase lastrst in the &cntrl namelist
>
> Can someone tell me, how do I have to change the input file to run the
> minimization?
>

You need to add "lastrst=8000000," to your &cntrl namelist; the number I
chose is four times the default value, and this may or may not be large
enough. Unfortunately, you just have to use trial and error to figure out
what value is sufficiently large.

..good luck...dac 

-- 

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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
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