From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Wed Apr 12 2023 - 01:28:05 CDT

Hi JC thank you for your kind update and I will update you if ORCA
functions on my laptop:)

On Wed, Apr 12, 2023 at 8:03 AM Gumbart, JC <gumbart_at_physics.gatech.edu>
wrote:

> Give ORCA a try! Psi4 works in our tests, but we’re not quite ready to
> release it. Almost everything in the tutorial should be the same or at
> least similar.
>
> Best,
> JC
>
> On Apr 12, 2023, at 12:19 AM, Joel Subach <mjsubach_at_alumni.ncsu.edu>
> wrote:
>
> 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!9tdLwiM-T3olv1jBumAWUWYtQI5xJVn8zb5wSXqgNKjA1uu4nYfOcC1-bKPXJvoc8f6oSJps0clPoO9aJGM1Un-q9g$
>>>>> <https://urldefense.com/v3/__https://orcaforum.kofo.mpg.de/__;!!DZ3fjg!6WxhWa4tXTDZz1W7HePmZtwq7A8hXD1AqLnRLqLp8L-BtnqeJMytLn6aW9CoqBnvMPN8cdnb-D9_I2DuiDNkCknVgg$>
>>>>>
>>>>> After registering and logging into the website, you can see the
>>>>> download links, including Linux and macOS. They have both "Intel" and
>>>>> "Arm64" builds for macOS, but I haven't gotten the chance to try them.
>>>>>
>>>>> Giacomo
>>>>>
>>>>> On Tue, Apr 11, 2023 at 10:21 AM Axel Kohlmeyer <akohlmey_at_gmail.com>
>>>>> wrote:
>>>>>
>>>>>> Gaussian installation instructions are on the gaussian homepage.
>>>>>> https://urldefense.com/v3/__https://gaussian.com/__;!!DZ3fjg!9tdLwiM-T3olv1jBumAWUWYtQI5xJVn8zb5wSXqgNKjA1uu4nYfOcC1-bKPXJvoc8f6oSJps0clPoO9aJGO0K477Qw$
>>>>>> <https://urldefense.com/v3/__https://gaussian.com/__;!!DZ3fjg!8pv26azEzX3eHhZjD5_BUVSOM5Woav1QccD4bROIzSLUzz_ZQtIuixK1pnwE39dptKmGWtdaEVahIT5HEg$>
>>>>>> I think they have native support for macOS.
>>>>>>
>>>>>> On Tue, Apr 11, 2023 at 9:28 AM Joel Subach <mjsubach_at_alumni.ncsu.edu>
>>>>>> wrote:
>>>>>>
>>>>>>> Hello I have a macOS Ventura 13.1 and need to install Gaussian09
>>>>>>> on this to use ffTK Geometry Optimization, which would be the best
>>>>>>> method towards this? (I believe Linux involved?). Thanks:) Joel 🚀
>>>>>>>
>>>>>>
>>>>>>
>>>>>> --
>>>>>> Dr. Axel Kohlmeyer akohlmey_at_gmail.com https://urldefense.com/v3/__http://goo.gl/1wk0__;!!DZ3fjg!9tdLwiM-T3olv1jBumAWUWYtQI5xJVn8zb5wSXqgNKjA1uu4nYfOcC1-bKPXJvoc8f6oSJps0clPoO9aJGN62e6I9w$
>>>>>> <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.
>>>>>>
>>>>>
>>
>