AMBER: Failure of iwrap in PMEMD

From: Myunggi Yi <>
Date: Thu, 20 Jul 2006 10:01:07 -0400

Dear Amber users,

I found the failure of image control (iwrap) in PMEMD (amber8).
As time goes by, more and more water molecules came out of
the primary box in my simulation.

I have never seen this before using SANDER (iwrap).
The following is my input, and I haven't found any error,
warning, and weired thing in the output file.

npt eq
  nstlim = 1000000, dt=.002,
  irest=1, ntpr=500, ntwx=500, ntx=5,
  temp0=310.0, ntt=1,
  tautp=2.0, taup=2.0, cut=9.0,
  ntb=2, ntp=2, iwrap=1,
  ntc=2, ntf=2,

I know this won't effect the simulation, and
I can handle this using ptraj in the post analysis.

Is there anything wrong in my input?

Best wishes,
KLB 419
Institute of Molecular Biophysics
Florida State University
Tallahassee, FL 32306
Office: (850) 645-1334
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Received on Sun Jul 23 2006 - 06:07:07 PDT
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