From: crowley <>
Date: Tue 31 Oct 2000 10:03:42 -0800

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:

  use_pme=0, vdwmeth=0, eedmeth=4,

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,

From Ryan.H.Lilien_at_Dartmouth.EDU 31 Oct 2000 13:38:04 EST
Message-id: <36523709.dasher.Dartmouth.EDU>
Date: 31 Oct 2000 13:38:04 EST
From: Ryan H. Lilien <Ryan.H.Lilien_at_Dartmouth.EDU>
To: AMBER list <>
Subject: file format question
In-Reply-to: <PME>

  I'm looking at the all-atom n-terminal amino acid residues file "" and can't seem to find a description of the file format used there. Could you please point me towards a description of these .in files?

Ryan Lilien
Department of Computer Science
Dartmouth College
Hanover, NH 03755
Received on Tue Oct 31 2000 - 10:03:42 PST
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