AMBER Archive (2000)

Subject: RE: PME

From: crowley (crowley_at_scripps.edu)
Date: Tue Oct 31 2000 - 12:03:42 CST

Dear Andrew,
You cannot use PME in an non-periodic system in sander.
Thus you must turn off PME or use the gb method.

for a non-periodic, with PME turned off, you would need
to set:

 &ewald
  use_pme=0, vdwmeth=0, eedmeth=4,
 &end

The other way is to set igb=2 in the &cntrl namelist.

The error you are seeing is from the pme method
trying to figure out how to split up your
unit cell which does not exist in a vacuum simulation.

I will see about a better error message.
Best wishes,
Mike