AMBER Archive (2002)

Subject: volume of ucell too big!!

From: sxzheng (sxzheng_at_mail.shcnc.ac.cn)
Date: Fri Oct 11 2002 - 10:06:52 CDT

Dear all,
My organic molecule solvatebox watbox216 8,and the system size is
41.5453000 28.3700670 27.4808540 90.0000000 90.0000000 90.0000000.
While I run sander it stops and gives out:
EWALD BOMB in subroutine ewald_list
 volume of ucell too big!!
a regular restart should fix things.

Is my box too big and how should I restart it to fix things.

the in.md1(the same as in gibbsbox example)
molecular dynamics
 &cntrl
  irest = 0, ntx = 1,
  ntb = 2, ntp = 1,
  nstlim = 50000,
  dt = 0.002,
  ntpr = 100,

  ntt=1, temp0 = 300., tempi = 300.,
  cut = 8.5,
  scee = 1.2,
  ntf = 2,
  ntc = 2,
 &end

Thanks
sxzheng