[CPMD-list] QM/MM simulation

[Juerg Hutter]

Hi

to use the full QM/MM implementation in CPMD you need
additional code and a special version of Gromos.
You can get this code from Prof. U. Rothlisberger
EPF Lausanne upon request (provided you have a valid
license of Gromos).
They also have a short manual on how to use the codes.
However, a good knowledge on how to use CPMD and
Gromos on their own is needed in order to successfully
use the QM/MM method.

regards

Juerg

----------------------------------------------------------
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 Fri, 11 Apr 2003, wei wrote:

> Dear All:
>
> I want to use cpmd to do some QM/MM simulation. I do have GROMOS by hand. but I couldn't find any detailed instruction in cpmd manual about how to compile the
> cpmd package for doing QM/MM calculation, also, there is no instruction about how to do QM/MM using cpmd. can anybody give me some hint about how to do this?
> thank you very much!!
>
> All the Best
>
> Wei Zhuang
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