[gmx-developers] Re: The development of the new implementation

[Michael Shirts]

> I haven't really focused on the NPT problem lately, but here are a
> couple of references that might be inspiring.
>
> G. Ciccotti et al., J. Phys. Chem. B 105 : 6710, 2001
> G. Kalibaeva et al., Mol. Phys. 6 : 765, 2003
>
> A new method ? Haven't read :
> H. A. Stern. J. Comp. Chem. 5 : 749, 2004
>
> Have we settled the molecular vs. atomic virial question ? To this
> regard, a technical paper :
> Akkermans and Ciccotti, J. Phys. Chem. B 108 : 6866, 2004
>
> If you have more, I'd like to know.

I'll check into these.  The absolute first step for any of these
methods (IIRC), is to implement velocity verlet -- again, which I need
to integrate my version into the current version, but that will take a
week or so of work straight that I hope to have a little later.

Best,
Michael