[gmx-users] RE: Time step in md

Omer Markovitch omermar at gmail.com
Sat Sep 20 15:20:34 CEST 2008

On Sat, Sep 20, 2008 at 10:29, Vitaly Chaban <chaban at univer.kharkov.ua>wrote:

> > could you explain my the secret of choosing to time step for md
> > integrator?

The secret is, to have the timestep small enough so that you could "truly"
say between two consecutive steps the forces are linear, and to have it
large enough so the computation would be feasible.

Other then that, look at the previous answers you got for a more "hands on"
approach. You might also want to read about integrating MD.
--Omer Markovitch.
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