Re: [AMBER] need QMMM interface for TURBOMOLE

From: Antoine MARION <>
Date: Tue, 8 May 2018 18:19:17 +0300


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.


-- Dr. Antoine MARION
Assistant Professor
Yardımcı Doçent

Department of Chemistry
Middle East Technical University
06800, Ankara, Turkey

Office: O-310
Phone: +90 312 210 51 44

> On 7 May 2018, at 20:26, Goetz, Andreas <> wrote:
>> On May 7, 2018, at 4:39 AM, David A Case <> wrote:
>> On Thu, May 03, 2018, 陈金峰 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 QMMM
>>> 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.
> All the best,
> Andy
> —
> Dr. Andreas W. Goetz
> Assistant Research Scientist
> San Diego Supercomputer Center
> Tel: +1-858-822-4771
> Email: <>
> Web: <>
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Received on Tue May 08 2018 - 08:30:01 PDT
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