AMBER Archive (2003)

Subject: Re: AMBER: Big system in Gibbs

From: David A. Case (case_at_scripps.edu)
Date: Thu Jul 17 2003 - 11:00:57 CDT

On Thu, Jul 17, 2003, ENikitina wrote:
>
> I have problem with free energy calculations in Gibbs. My system consists of
> 17000 atoms and I can?t run my simulation because of problems with number of
> non-bonded pairs.

You will probably need to modify the sizes at the very top of gib.a, then
recompile.

..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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