AMBER Archive (2006)

Subject: AMBER: Failure of iwrap in PMEMD

From: Myunggi Yi (myunggi_at_gmail.com)
Date: Thu Jul 20 2006 - 09:01:07 CDT

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
 &cntrl
  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,

MYUNGGI YI
==================================
KLB 419
Institute of Molecular Biophysics
Florida State University
Tallahassee, FL 32306

Office: (850) 645-1334
http://www.scs.fsu.edu/~myunggi
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