[gmx-developers] The development of a new implementation ofRahmanParrinello.

ramon at juguete.quim.ucm.es ramon at juguete.quim.ucm.es
Mon Oct 10 15:32:11 CEST 2005

On Mon, Oct 10, 2005 at 08:53:11AM +0200, Michel Cuendet wrote:
> But I think the equations should be discussed and agreed on first, and 
> we should make sure everything is consistent, before starting to 
> implement... Which scheme have you implemented exactly, Ramon ?

Until now, I am implementing for myself an iterative scheme. I don't think
that it is worth of being contributed (correct me otherwise). I am thinking
about implementing a non iterative scheme. But it is quite non trivial. I
am not sure about how can one have a reversible Parrinello barostat without 
iterating. I guess that there must be a method published. I will look for


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