AMBER Archive (2004)

Subject: Re: AMBER: increasing the maximum value of NPHB parameter

From: David A. Case (case_at_scripps.edu)
Date: Tue Nov 30 2004 - 19:58:59 CST

On Mon, Nov 29, 2004, Alena Shmygelska wrote:
>
> I have the following problem, I'd like to increase the maximum value in
> Amber 7 for:
> NPHB from 200 -> to 3600 (affects ASOL, BSOL, HBCUT 200 -> 3600)

> Using a debugger I found that IX(I02) and IX(I14) do not refer to the
> valid memory locations, IX array is declared of size I79.

The IX array should actually have "lasti" elements; as far as I can tell,
"I79" is not used in the code. But from your debugging, please try to figure
out what the values of I02 and I14 are before the call to fastwt(), then
maybe you can back-track to where there were set (in locmem), and see
someplace where they are being overwritten (if that is indeed the case).

Be sure to add -DHAS_10_12 to your MACHINE file if you have not already done
so -- otherwise, all 10-12 interactions are assumed to vanish. (The program
should be checking for this, but I haven't looked at Amber 7 in a while.)

....dac

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