AMBER Archive (2008)

Subject: Re: AMBER: Heating POL3 Box Troubles

From: Thomas Steinbrecher (steinbrt_at_scripps.edu)
Date: Fri Mar 14 2008 - 14:31:03 CDT

Further tests might include

a) does it run if you turn of shake (ntf and ntc)?
b) look at the trajectory for the first few steps, which parts move fast?
c) start at tempi=10, maybe something goes wrong when your system has zero
kinetic energy and is also perfectly minimized

Regards,

Thomas

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