AMBER Archive (2006)

Subject: Re: AMBER: non bond list overflow

From: David A. Case (
Date: Tue Feb 07 2006 - 13:00:54 CST

On Tue, Feb 07, 2006, Kenley Barrett wrote:

> Thank you for your reply--that was exactly the mistake that I was making.
> But now that I'm looking at sizes.h in /src/sander, I'm not sure what to do.
> Do I just increase MAXPR, and if so, how high can I increase it without
> causing problems? I am hesitant to change source code without knowing
> exactly what I'm doing.

First, if you have both amber7 and amber8, my recommendation is to use amber8:
all of the re-compilation and sizing issues of earlier versions have been
removed there.

If you have to use amber7, just increase MAXPR and recompile. Of course, you
should keep backups(!). If you want to know more, just look for the (few)
places in the code where MAXPR is used.


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