On Mon, Aug 26, 2002, amber_at_heimdal.compchem.ucsf.edu wrote:
>
> and then at the bottom, it reportedly dies of an EWALD BOMB, because
> my nonbond list exceeds the MAXPR.
You will need to recompile sander with a bigger value for MAXPR. Since you
have effective an infinite cutoff, maxpr needs to be bigger than N(N-1)/2,
where N is the number of atoms.
PME is indeed off, as the message says:
>
> --------------------------------
> | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
> | *** cutoff > system size, list only builds once"
> --------------------------------
>
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
==================================================================
Received on Mon Aug 26 2002 - 18:12:29 PDT
