Re: [AMBER] AMBER GPU-TI implementation - paper?

From: Darrin York <york.chem.rutgers.edu>
Date: Thu, 11 Jan 2018 09:46:03 -0500

On 01/11/2018 09:26 AM, Hadházi Ádám wrote:
> Dear Darrin,
>
> Thank you for the link.
>
> Do you know if the official release will contain some GUI for
> simulation setup?
>
> Best,
> Adam
>

Hi Adam,

We are all working together with the Chemical Computing Group to develop
an interface with their Molecular Operating Environment (MOE) and create
workflows that help streamline calculations. It is a work in progress,
but I'll keep you posted!

best,

Darrin 

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Received on Thu Jan 11 2018 - 07:00:02 PST
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