[Pw_forum] Initial velocities for MD run?

[Norbert Nemec]

-------- Original-Nachricht --------
> Datum: Tue, 13 Jul 2010 17:27:46 +0200
> Von: pastore at democritos.it
> Paolo, I do not see any reason why PW dynamics should continue to be 
> based on position Verlet. Shifting to Velocity Verlet should be almost 
> trivial (CP is a completely different story due to the orthogonality 
> constraint) and there would be the great benefit of a direct control on 
> the initial velocities.

As described in my other mail, position Verlet allows a simple implementation of initial velocities. (Including a correction of the currently faulty implementation of zero-velocities.)

I will have a look at it and try to come up with an implementation.
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