AMBER Archive (2002)

Subject: Re: pairlist limit

From: Guanglei Cui (cuigl_at_morita.chem.sunysb.edu)
Date: Fri Jan 04 2002 - 22:56:39 CST

Hi, there,
    $AMBER/src/sander/size.h has the defination for the limit (MAXPR).

Guanglei Cui

On Fri, 4 Jan 2002, Laila Abou Zeid wrote:

> Dear amber users
>
> During MD run the pairs keep growing and the run stopped
>
> * resnba: pairlist limit has grown to 309051 pairs
> | * resnba: pairlist limit has grown to 339956 pairs
> | * resnba: pairlist limit has grown to 373951 pairs
> | * resnba: pairlist limit has grown to 411346 pairs
> | * resnba: pairlist limit has grown to 452480 pairs
>
> How can I control the pairs ?
>
> Thanks in advance
>
> laila
>
> Laila Abou-Zeid, Ph.D.
> Dept. of Biochemistry and Molecular Biology
> School of Medicine
> wright state University
> Dayton, OH 45435
> USA
>
>
> 

-- 
Guanglei Cui
Department of Chemistry
State Univ. of New York at Stony Brook
Stony Brook, NY 11794-3369