[CPMD-list] QMMM functional in CPMD

[Axel Kohlmeyer]

On Tue, 16 Mar 2004, weiqiao Deng wrote:

WD> Dear list,
WD> 
WD> I tried to use QMMM function in CPMD. But I can't find any manual or
WD> example of input of this function. Can anybody do me a favor to give a
WD> brief introduction?


dear weiqioa,

to use QM/MM with CPMD you need additional software. 
assuming you are referring to the CPMD/Gromos interface,
please have a look at the homepage of prof. ursula roethlisberger
<http://lcbcpc21.epfl.ch/> or more specifically at
<http://lcbcpc21.epfl.ch/qmmm2.html>
to learn what you need to do to get access to that code.

regargs,
	axel.

WD> 
WD> Thanks in advance.
WD> 
WD> Weiqiao
WD> 

-- 


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Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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