Re: ewald bomb

From: David A. Case <>
Date: Fri 30 Aug 2002 12:13:14 -0700

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.


David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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Received on Fri Aug 30 2002 - 12:13:14 PDT
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