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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Received on Sun May 20 2007 - 06:07:40 PDT
