Re: [AMBER] need QMMM interface for TURBOMOLE

From: Goetz, Andreas <>
Date: Mon, 7 May 2018 17:26:15 +0000

> 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,

Dr. Andreas W. Goetz
Assistant Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771

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Received on Mon May 07 2018 - 10:30:02 PDT
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