On Sat, Sep 20, 2008 at 10:29, Vitaly Chaban <[EMAIL PROTECTED]>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
> Hello,
> could you explain my the secret of choosing to time step for md
> integrator? I want to perform a 10-20 ns simulation in water in order
> to, for ex., calculate some interactions or to see if the structure
> would relax to a stable state.
> If I use vsites, heavyh and LINCS I can run wi
2 matches
Mail list logo
