[AMBER] QMMM interface for TURBOMOLE

From: Francesca Lønstad Bleken <francesca.l.bleken.sintef.no>
Date: Mon, 25 Jun 2018 08:49:56 +0000


I am very interested in an MD code with QM/MM interface for TURBOMOLE.
While I have previous experience with gromacs ( although not QM/MM), I have
a collaboration (which needs QM/MM) with a very satisfied AMBER-user. Therefore and since QM/MM
in gromacs is largely unmaintained at the moment I wish to switch to AMBER.

I found this thread from May this year (pasted below), and am wondering what the
continuation has been. I am, as yet, new to AMBER, but very willing
to help testing as soon as I get going with AMBER (ideally today 😊 ).

Best regards,

From: Holger Kruse <kruse.ibp.cz<mailto:kruse.ibp.cz?Subject=Re%3A%20%5BAMBER%5D%20need%20QMMM%20interface%20for%20TURBOMOLE>>
Date: Wed, 09 May 2018 12:26:25 +0000

Sorry, I found this post late. I have a working basic (no dipole) QM/MM
interface for Turbomole (and Grimme's xtb.)
We used it already here for 2 published projects (one example:
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00598 )
I just found no time to incorporate it cleanly and documented into the
latest Amber (I got git access)
But if there is serious interest, I can push a version in the next 1-2 days
and Andreas Goetz can check it's state.


On Tue, May 8, 2018 at 9:47 PM Scott Brozell <sbrozell.rci.rutgers.edu>

> Hi,
> I have access to TURBOMOLE.
> Antoine, if you do not have git access then please send your
> work to Andy or me and we shall commit it.
> Then i'll be happy to take a look, test it, etc. to assist
> with moving it forward.
> thanks,
> scott
> On Tue, May 08, 2018 at 06:19:17PM +0300, Antoine MARION wrote:
> > I did start writing an interface for Turbomole quite a long time ago but
> I did not finish it.
> > I found the qm2_extern_turbo_module.F90 file that I wrote in my
> archives. I based it on your Gaussian interface.
> >
> > Andy, I would be glad to share it with you if you are interested.
> However, I do not have access to Turbomole anymore so finishing and testing
> it would be hard for me, but I could assist to move forward. As far as I
> remember the interface was functional for HF and DFT with quite a few
> options available. I also remember that a few things were wrong, but I
> couldn???t correct them at that moment.
> >
> > > On 7 May 2018, at 20:26, Goetz, Andreas <agoetz.sdsc.edu> wrote:
> > >> On May 7, 2018, at 4:39 AM, David A Case <david.case.rutgers.edu>
> wrote:
> > >> On Thu, May 03, 2018, ????????? wrote:
> > >>
> > >>> I used to major in the QM/MM calculations???and recently I got
> > >>> amber18. And I have seen that you can provide QM interface for the
> > >>> users.So because I used to use TURBOMOLE and charmm for QMMM. Could
> > >>> please offer a interface between amber18 and TURBOMOLE to achieve
> > >>> calculations?
> > >>
> > >> Based on the lack of response, I'm guessing that this is unlikely to
> > >> happen: the subset of Amber developers who have an interest in QM/MM
> > >> mostly likely don't have access to Turbomole. You could consider
> > >> adapting one of the existing interfaces to be compatible.
> > >
> > >
> > > If anybody develops an interface to Turbomole, please let us know and
> we will help incorporating it into the official Amber release. Scott
> Brozell has expressed interest in developing an interface and I may help.
> However, I have very limited time and no dedicated funding for such a
> project, which means that I am not able to make any commitments.
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Dr. Holger Kruse

Structure and Dynamics of Nucleic Acids

Institute of Biophysics, ASCR

office 133 | +420 541-517- 155 | kruse.ibp.cz


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Received on Mon Jun 25 2018 - 02:00:03 PDT
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