AMBER Archive (2003)

Subject: Re: AMBER: gibbs pmf calculation

From: David A. Case (case_at_scripps.edu)
Date: Mon Aug 25 2003 - 18:07:16 CDT

On Mon, Aug 25, 2003, Lishan Yao wrote:

> I fixed the problem by changing my input file. But then the new
> problem comes:
>
> Total accumulated time: 2.53 (seconds) / 0.00 (hours)
> %GIBBS-I-NEWRUN, Begining NRUN = 1
> ERROR from RESNBA: Number of non-bonded pairs exceeds the maximum
> allowable ( 2790891). Increase integer storage.

You must edit the top of gib.f to increase the "memmax" parameter, then
re-compile.

If you are not experienced with gibbs, I would recommend trying a calculation
on a smaller problem first, to make sure you understand how the program
(which is a difficult one) works.

..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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