AMBER Archive (2008)

Subject: Re: AMBER: Heating POL3 Box Troubles

From: Thomas Steinbrecher (steinbrt_at_scripps.edu)
Date: Fri Mar 14 2008 - 14:01:06 CDT

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
wrong.

Regards,

Thomas

Dr. Thomas Steinbrecher
The Scripps Research Institute
10550 N. Torrey Pines Rd.
San Diego CA 92037, USA
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