[gmx-users] QM/MM Compatible CPMD-3.11.1 Released!

[Pradip Kumar Biswas]

Hi,

Sorry, that my message was not clear.
Examples on H2O-dimer, Ethane, and P450-heme are available
inside the Source code; they are in a folder "qmmm_projects" in "share".
I mentioned that I'll upload ADDITIONAL examples SOON; I'm taking that
link out till I find some time to select, zip, and upload some files  
there.

The instructions for Compilation and running of Gromacs/CPMD are  
available in

1) a folder "qmmm_manual" inside "qmmm_projects";  and possibly
a more clear instruction is available

2) in the CPMD manual (section 9.15 page 131)


pb.

Ch
On Apr 4, 2006, at 3:20 AM, Florian Haberl wrote:

> hi,
>
> On Monday 03 April 2006 22:54, Pradip Kumar Biswas wrote:
>> Hello Gmxers,
>>
>> This is to inform you that the CPMD code which is now
>> compatible to do QM/MM with Gromacs (as the driver )
>> is released and is available for free subject to a license
>> agreement with the CPMD developers.
>>
>> The QM/MM modified gromacs code is available at:
>> http://comppsi.csuohio.edu/groups/qmmm.html
>> (We have posted an example of qm/mm with P450 heme
>> and additional examples will be uploaded soon).
>
> the example download gives me a 404 error
>
> http://comppsi.csuohio.edu/groups/ex_qmmm.tar.gz
>
>>
>> and the CPMD code is available at: http://www.cpmd.org
>>
>>
>> Cheers,
>> PB.
>>
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>
>
> Florian
>
> --  
> ----------------------------------------------------------------------- 
> --------
>  Florian Haberl
>  Computer-Chemie-Centrum
>  Universitaet Erlangen/ Nuernberg
>  Naegelsbachstr 25
>  D-91052 Erlangen
>  Mailto: florian.haberl AT chemie.uni-erlangen.de
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