Re: AMBER: Heating POL3 Box Troubles

From: Thomas Steinbrecher <>
Date: Fri, 14 Mar 2008 12:01:06 -0700 (PDT)

Hi Paul,

Im no expert on water models, but does your simulation work if you run
your pol3box without ipol=1? Also set nstlim to 100 and ntwx,ntpr to 1, so
you can see where exactly when starting up your system something goes



Dr. Thomas Steinbrecher
The Scripps Research Institute
10550 N. Torrey Pines Rd.
San Diego CA 92037, USA
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Received on Sun Mar 16 2008 - 06:07:43 PDT
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