Re: Equilibrium Energies

From: Brian Radak (
Date: Tue May 23 2017 - 15:18:59 CDT

I suppose that depends on what you mean by "equilibrium" and "molecular

The default dynamics in NAMD is (nearly?) Newtonian, which means energy
should be a fixed quantity (within integration error).

Most people use Langevin dynamics, which generates Boltzmann distributed
energies on long time scales near equilibrium (within integration and
ergodicity error). If the potential is harmonic, and the system size is
large, this is essentially Gaussian (a Beta distribution with large
shape parameter).

On 05/23/2017 11:10 AM, Theodora Teddy wrote:
> Equilibrium energies from molecular dynamics are Gaussian or Boltzmann
> distributed?

Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory
9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643

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