[CPMD-list] QM/MM problem

[Juerg Hutter]

Hi

QM/MM interfaces within CPMD exist only for the
program packages EGO and GROMOS.

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Wed, 27 Nov 2002, Rongjian Sa wrote:

> Dear Everyone,
> I want to know who use the QM/MM method by combine CPMD with Gromacs program.
> I think Gromacs maybe a better choice for us because it is an open and free program. So if you
> have combined them, I wander if you can tell me how to compile them. I will appreciated your help
> greatly!
> Sincerely yours,
> Rongjian Sa
>