On Fri, Aug 30, 2002, Vlad Cojocaru wrote:
> I made the script below running but after a while (1000 steps there
> is an EWALD bomb occures with the error message:
> EWALD BOMB in subroutine ewald_list
> volume of ucell too big, too many subcells
> list grid memory needs to be reallocated, restart sander
>
> Could somebody give me some advices about what I sould change to the script?
> Thanks a lot..vlad
>
>
You are heating a solvated, constant pressure simulation to 500 K. At 1
atm pressure, the volume of the system will increase enormously (water boils
at 373 K). Amber was designed for condensed=phase simulations, and will not
be able to keep enough "cells" in the list when you enormously change the
volume of the system during a run.
..dac
--
==================================================================
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
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Received on Fri Aug 30 2002 - 12:13:14 PDT
