On Fri, Jun 18, 2004, Robyn Ayscue wrote:
>
> Hi! I'm using Sander in Amber 8, and I want to
> increase the MAXPR in the sizes.h file to correct an
> EWALD BOMB error I've been getting with one of my
> molecular dynamics runs. However, when I cat the
> sizes.h file, there is no MAXPR tag mentioned there.
Are you sure you are not running sander from an earlier version? There
is no sizes.h file in Amber8, nor are there any error messages that refer
to that file. It is hard to see how changing the cutoff from 9 to 8 should
make a difference, and I think you should really check things carefully.
If you can't figure it out, please post the exact error message you are
getting, along with info about the sort of system you are running (how big,
periodic or not, etc.).
....dac
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Received on Fri Jun 18 2004 - 21:53:01 PDT
