How the seed influences the molecular dynamics simulations?

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 (NosŤ-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 NosŤ-Hoover like barostat I
performed a Langevin Dynamics with stochastic condition at periodic boundary
level?

 

 

 

 

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