From: Agostino (agostino.bruno_at_nemo.unipr.it)
Date: Wed Sep 23 2009 - 04:15:26 CDT
Dear all,
I want submit you some questions about the Temperature Control and
Equilibration, the seed number and Langevin Dynamics.
I performed several MD simulations in NPT ensemble (Nosè-Hoover method
coupled with langevin dynamics). Each MD simulations was checked every 1ns
of simulation, and then was restarted. In a log file tourned out by namd I
saw that for each restart namd generates a new seed. My questions are:
1. What is the influence of seed on a simulation?
2. Using Langevin Dynamic as thermostat and Nosè-Hoover like barostat I
performed a Langevin Dynamics with stochastic condition at periodic boundary
level?
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