AMBER Archive (2002)

Subject: Fwd: NPT-MD

From: Antonio J. Díaz Quintana (qzaida_at_us.es)
Date: Fri May 31 2002 - 04:17:55 CDT

HI,
We're trying to run NPT-MD using sander_classic in amber6.0. For doing
that we preequilibrate the system using NVT-MD after minimizations.
These
steps seem to be correct. When we start NPT-MD, however, we have large
oscillations in pressure. we set ref pressure to default value and
we tryed several values of taup.
I have two questions: How to solve such oscillations?
                      Are the taup units in ps or in ps-1?
Thanks