AMBER Archive (2003)

Subject: Re: EWALD BOMB

From: tang kwa (nongtangkwa_at_yahoo.com)
Date: Tue May 27 2003 - 10:38:31 CDT

Dear Dr. Holger,

> As a workaround: split the calculation into two.
> 1. Adjust the temp. using NVT simulation, i.e. set
> ntb=1 in the file below.

This step seems OK.

> 2. Adjust the density using NPT simulation for the
> system with T~300K,
> i.e. set ntb=2 again, tempi=300, nmropt=0, and
> remove the lines

There is the same problem:

      EWALD BOMB in subroutine ewald_list
      volume of ucell too big, too many subcells
      list grid memory needs to be reallococated,
      restart sander

Could you please suggest me?
many thanks,
TK

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