AMBER Archive (2007)

Subject: Re: AMBER: regarding non bonded energy caculations

From: David A. Case (case_at_scripps.edu)
Date: Mon Oct 01 2007 - 09:46:00 CDT

On Mon, Oct 01, 2007, gurpreet singh wrote:

>
> I am using Amber 9 for the simulations. I want to calculate the non bonded
> interaction energies for some atoms in the system, for that purpose i am
> using the Anal module available in the Amber. While executing i am getting
> the following error
> ....................................
>
> Number of NB Res pairs =33325281 exceeds max = 390256

Edit sizes.h, increase MAXINT, and recompile. You may need to experiment to
see how big MAXINT needs to be, but it will be about 35 million larger than it
is now.

...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu