VMD-L Mailing List

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Tue Apr 11 2023 - 10:29:57 CDT

I don't know the specific reason why you need Gaussian09. However, the QM
methods used to parameterize classical force fields are supported by the
most popular QM software packages (ORCA, GAMESS, NWChem, Q-Chem, ...).
When input preppers like ffTK write the input files for you, the barrier to
using those packages is even lower.

>From what you wrote, it is unlikely that you actually *need* Gaussian. But
if that is the software package that you *prefer* to use, a Linux cluster
or workstation where it is installed might be your best bet.

Giacomo

On Tue, Apr 11, 2023 at 11:10 AM Joel Subach <mjsubach_at_alumni.ncsu.edu>
wrote:

> Hello Giacomo thank you for your kind update:).
>
> For the ffTK I am using I need to use Gaussian09 only, how does ORCA
> relate to Gaussian09?
> (From what I have seen online, for a Mac I would need to to download
> Gaussian within Linux, accordingly this post
> is just for confirmation of this.). Thanks:)
>
> On Tue, Apr 11, 2023 at 5:04 PM Giacomo Fiorin <giacomo.fiorin_at_gmail.com>
> wrote:
>
>> By the way, ffTK also supports ORCA:
>>
>> https://urldefense.com/v3/__https://orcaforum.kofo.mpg.de/__;!!DZ3fjg!7k8B1Jw-_H6VSdcEEME3OsvKTsFWPrgXy8PEaLNpIGJLotH0B3LJYTYVn4RZHD1TQs9GDjV0bkd47S7-ipTPO5CFYA$
>>
>> After registering and logging into the website, you can see the download
>> links, including Linux and macOS. They have both "Intel" and "Arm64"
>> builds for macOS, but I haven't gotten the chance to try them.
>>
>> Giacomo
>>
>> On Tue, Apr 11, 2023 at 10:21 AM Axel Kohlmeyer <akohlmey_at_gmail.com>
>> wrote:
>>
>>> Gaussian installation instructions are on the gaussian homepage.
>>> https://urldefense.com/v3/__https://gaussian.com/__;!!DZ3fjg!7k8B1Jw-_H6VSdcEEME3OsvKTsFWPrgXy8PEaLNpIGJLotH0B3LJYTYVn4RZHD1TQs9GDjV0bkd47S7-ipSTn3WmTw$
>>> <https://urldefense.com/v3/__https://gaussian.com/__;!!DZ3fjg!8pv26azEzX3eHhZjD5_BUVSOM5Woav1QccD4bROIzSLUzz_ZQtIuixK1pnwE39dptKmGWtdaEVahIT5HEg$>
>>> I think they have native support for macOS.
>>>
>>> On Tue, Apr 11, 2023 at 9:28 AM Joel Subach <mjsubach_at_alumni.ncsu.edu>
>>> wrote:
>>>
>>>> Hello I have a macOS Ventura 13.1 and need to install Gaussian09
>>>> on this to use ffTK Geometry Optimization, which would be the best
>>>> method towards this? (I believe Linux involved?). Thanks:) Joel 🚀
>>>>
>>>
>>>
>>> --
>>> Dr. Axel Kohlmeyer akohlmey_at_gmail.com https://urldefense.com/v3/__http://goo.gl/1wk0__;!!DZ3fjg!7k8B1Jw-_H6VSdcEEME3OsvKTsFWPrgXy8PEaLNpIGJLotH0B3LJYTYVn4RZHD1TQs9GDjV0bkd47S7-ipQIewfUxg$
>>> <https://urldefense.com/v3/__http://goo.gl/1wk0__;!!DZ3fjg!8pv26azEzX3eHhZjD5_BUVSOM5Woav1QccD4bROIzSLUzz_ZQtIuixK1pnwE39dptKmGWtdaEVaGUwPmhQ$>
>>> College of Science & Technology, Temple University, Philadelphia PA, USA
>>> International Centre for Theoretical Physics, Trieste. Italy.
>>>
>>