AMBER Archive (2003)

Subject: Re: non bonded pair list

From: David A. Case (case_at_scripps.edu)
Date: Thu Apr 24 2003 - 18:24:37 CDT

On Thu, Apr 24, 2003, Jean-François Taly wrote:
>
> I want to check the number of the non bonded pairs during the
> calculation, but I did'nt find any option for printing that.
> could any one tell me how to do that?

You don't say what program you are using....sander prints out a line
labelled "SIZE OF NONBOND LIST" at the beginning of the calculation. If
you need to monitor this number after that, you will have to modify the code,
as far as I remember.

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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