AMBER Archive (2009)

Subject: Re: [AMBER] ANAL problems

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Tue Apr 28 2009 - 15:40:59 CDT

> Number of NB Res pairs =******** exceeds max = 82805
>
> My question is how to change the Max Nonbonded Pairs?
> I found this variable is not defined in the anal directory
> where is this localted?. How to change it?

I don't have the source code, but here is what I would try:

cd to source dir
grep "exceeds max =" *.f
look at the source and see what var is being printed as the max
find where it is set and change it (grep -i varname *.[fh])

The var should be set somewhere in the source.

Bill

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber