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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Received on Sun Jul 23 2006 - 06:07:07 PDT
