[gmx-developers] qmm branch

[David van der Spoel]

On 2012-12-14 11:11, Kubar, Tomas (IPC) wrote:
> Hallo Gerrit and David
>
> I am basically done with DFTB for QM/MM, including PME; I just need to make it work if one has multiple threads.
>
> So, I have just one question: Is anything changing with the QM/MM interface right now?
>
Yes it is. Any new code can only go into the master branch, and in the 
master branch a transfer to C++ is obligatory. We (read: Lee-Ping) are 
now working hard to build a framework in C++ for this - from scratch. A 
basic layout will be available in some days. The main idea is to split 
off quantum package specific code into separate classes. You are of 
course welcome to contribute!

The development is being done in a separate branch for now, called qmmm.

What is not clear to me is whether the DFTB code you are working on is 
included in gromacs or by using a separate package? Which one in that case?

> Best, tomas
>
> ________________________________________
> From: David van der Spoel [spoel at xray.bmc.uu.se]
> Sent: Friday, December 14, 2012 9:30 AM
> To: Groenhof Gerrit
> Cc: Kubar, Tomas (IPC); Discussion list for GROMACS development
> Subject: Re: [gmx-developers] qmm branch
>
> On 2012-12-14 09:09, Groenhof Gerrit wrote:
>> Something else came to my mind. With Tomas Kubar (cc'ed), we worked last summer on the DFTB interface with gromacs. We worked on including the PME term into the QM/mM. To keep this, we should probably work towards including it now.
>>
> (moving this back to the developer list).
>
> Yes we need to take PME into account in some way. Right now we are
> working on porting the existing code to a C++ framework. The main design
> decision we made so far is to split oniom from qmmm (but implement both
> of course) in order to make it simpler.
>
> Cheers,
> --
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se