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

Michel Cuendet michel.cuendet at epfl.ch
Fri Oct 14 13:04:16 CEST 2005

Hi Guys,

> Perhaps there is a method in the bibligraphy
>to apply constraints in a reversible way.
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.



More information about the gromacs.org_gmx-developers mailing list