VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Tue Apr 11 2023 - 23:19:34 CDT

Hello JC thank you so much for your kind update:) since the Gaussian Help
Desk just
emailed me back yesterday indicating that Gaussian09 will not function on
my macOS
Ventura 13.1 since it is a Chip Apple 1. Accordingly considering my Laptop
which of
the mentioned would you recommend that would be ffTK functionable in lieu
of Gaussain09
i.e. ORCA, Psi4, GAMESS, NWChem, Q-Chem etc.?

Thanks again for all of your input/help:) Joel 🚀

On Wed, Apr 12, 2023 at 4:36 AM Gumbart, JC <gumbart_at_physics.gatech.edu>
wrote:

> If that’s referring to the tutorial, it probably just hasn’t been
> updated. All of these things are labors of love, so to speak, and not
> everything will have been kept in sync over the last decade as we just
> don’t have the manpower (or the funding to be more precise).
>
> For what it’s worth, we even have a working version of FFTK that supports
> Psi4 (yet to be committed to the VMD code base). But ORCA should work fine
> anyway!
>
> Best,
> JC
>
> On Apr 11, 2023, at 11:37 AM, Joel Subach <mjsubach_at_alumni.ncsu.edu>
> wrote:
>
> Hi Giacomo thank you once more for your kind update:) and yes from what I
> read I must use Gaussian09
> (see-below) accordingly yes it looks like I must use the Linux towards
> this:
>
> * As described in the introduction, ffTK currently only supports use of
> the Gaussian09 software package, which will be used to generate the target
> data that guides each optimization.*
>
> On Tue, Apr 11, 2023 at 5:30 PM Giacomo Fiorin <giacomo.fiorin_at_gmail.com>
> wrote:
>
>> 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!_0foNZ3ObHkePlLeE1tC5h-EcdE6QnehATOCjoOpsCZ7DacYyax7DopLmExOpnmkH-JQid32-RVfYf2T9-UJLWNkbg$
>>>> <https://urldefense.com/v3/__https://orcaforum.kofo.mpg.de/__;!!DZ3fjg!6WxhWa4tXTDZz1W7HePmZtwq7A8hXD1AqLnRLqLp8L-BtnqeJMytLn6aW9CoqBnvMPN8cdnb-D9_I2DuiDNkCknVgg$>
>>>>
>>>> After registering and logging into the website, you can see the
>>>> download links, including Linux and macOS. They have both "Intel" and
>>>> "Arm64" builds for macOS, but I haven't gotten the chance to try them.
>>>>
>>>> Giacomo
>>>>
>>>> On Tue, Apr 11, 2023 at 10:21 AM Axel Kohlmeyer <akohlmey_at_gmail.com>
>>>> wrote:
>>>>
>>>>> Gaussian installation instructions are on the gaussian homepage.
>>>>> https://urldefense.com/v3/__https://gaussian.com/__;!!DZ3fjg!_0foNZ3ObHkePlLeE1tC5h-EcdE6QnehATOCjoOpsCZ7DacYyax7DopLmExOpnmkH-JQid32-RVfYf2T9-V_Ly7rRg$
>>>>> <https://urldefense.com/v3/__https://gaussian.com/__;!!DZ3fjg!8pv26azEzX3eHhZjD5_BUVSOM5Woav1QccD4bROIzSLUzz_ZQtIuixK1pnwE39dptKmGWtdaEVahIT5HEg$>
>>>>> I think they have native support for macOS.
>>>>>
>>>>> On Tue, Apr 11, 2023 at 9:28 AM Joel Subach <mjsubach_at_alumni.ncsu.edu>
>>>>> wrote:
>>>>>
>>>>>> Hello I have a macOS Ventura 13.1 and need to install Gaussian09
>>>>>> on this to use ffTK Geometry Optimization, which would be the best
>>>>>> method towards this? (I believe Linux involved?). Thanks:) Joel 🚀
>>>>>>
>>>>>
>>>>>
>>>>> --
>>>>> Dr. Axel Kohlmeyer akohlmey_at_gmail.com https://urldefense.com/v3/__http://goo.gl/1wk0__;!!DZ3fjg!_0foNZ3ObHkePlLeE1tC5h-EcdE6QnehATOCjoOpsCZ7DacYyax7DopLmExOpnmkH-JQid32-RVfYf2T9-VJWokz0A$
>>>>> <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.
>>>>>
>>>>
>