Re: Different trajectories with and without restarting

Date: Fri May 15 2015 - 18:26:09 CDT


The temperature control will introduce "randomness" into your system,
especially in a small system where noise will dominate the dynamics.

Bradley Treece

> Dear NAMD users,
> I have noticed that NAMD does not generate the same trajectory when a
> simulation is run with and without restarting. I tested it using very
> simple system - it consists of two atoms. I used a single core,
> temperature
> coupling, constant volume and mostly default parameters. Please find the
> enclosed input files for a short simulation.
> Without restarting NAMD everytime generates the same trajectory, as well
> as
> with restarting, but both trajectories, i.e. with and without restarting,
> are becoming more and more different with every restart.
> Is it a bug or I set something wrong?
> Best regards,
> --
> Grzegorz Nawrocki

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