AMBER Archive (2007)

Subject: AMBER: Temperature Drift in MD (NAB)

From: adelene_at_Stanford.EDU
Date: Fri May 18 2007 - 17:49:25 CDT

Hi, in my MD simulation (freezing 1141 atoms, moving 255) using NAB
and options shown below, the temperature drifts from the set 300K to
an average of 290.5K.

I'm not sure if this is a problem due to the coupling parameters I've
chosen, and would appreciate some advice on this. Should I be using
the Berendsen coupling, or is Langevin a better option given an
implicit GB run?

MD options:
cut=25;
gamma_ln=50;
tempi=50;
gb=1;
kappa=0.19;

Thanks!

Adelene
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