From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Fri Apr 14 2023 - 02:49:28 CDT

Hi JC thank you for your kind update and the affirmation:)

On Thu, Apr 13, 2023 at 7:14 PM Gumbart, JC <gumbart_at_physics.gatech.edu>
wrote:

> Hi Joel,
>
> None of them run the calculations within ffTK. ffTK merely sets up the
> inputs for and analyzes the outputs from other programs. If you have
> trouble running ORCA, you’ll have to reach out to them.
>
> Best,
> JC
>
> On Apr 13, 2023, at 12:06 PM, Joel Subach <mjsubach_at_alumni.ncsu.edu>
> wrote:
>
> Hello,
>
> I downloaded ORCA in lieu of Gaussian09 on my macOS 13.1, for ORCA to
> function within ffTK would I now need to
> open ORCA within Linux or instead is there a simpler way to have ORCA run
> the calculations that Gaussian09 would
> of within ffTK?
>
> Thanks:), Joel 🚀
>
> On Wed, Apr 12, 2023 at 8:28 AM Joel Subach <mjsubach_at_alumni.ncsu.edu>
> wrote:
>
>> 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!7Jk9LcxjueynmFq_fQpXlQRKmB35LDKoa8ijB4vIhnS9TUhc6l6kvwoLOU_CRTfXjKXbDQ8U67ugMCUqNQfdWPotSg$
>>>>>>> <https://urldefense.com/v3/__https://orcaforum.kofo.mpg.de/__;!!DZ3fjg!6WxhWa4tXTDZz1W7HePmZtwq7A8hXD1AqLnRLqLp8L-BtnqeJMytLn6aW9CoqBnvMPN8cdnb-D9_I2DuiDNkCknVgg$>
>>>>>>>
>>>>>>> After registering and logging into the website, you can see the
>>>>>>> download links, including Linux and macOS. They have both "Intel" and
>>>>>>> "Arm64" builds for macOS, but I haven't gotten the chance to try them.
>>>>>>>
>>>>>>> Giacomo
>>>>>>>
>>>>>>> On Tue, Apr 11, 2023 at 10:21 AM Axel Kohlmeyer <akohlmey_at_gmail.com>
>>>>>>> wrote:
>>>>>>>
>>>>>>>> Gaussian installation instructions are on the gaussian homepage.
>>>>>>>> https://urldefense.com/v3/__https://gaussian.com/__;!!DZ3fjg!7Jk9LcxjueynmFq_fQpXlQRKmB35LDKoa8ijB4vIhnS9TUhc6l6kvwoLOU_CRTfXjKXbDQ8U67ugMCUqNQc2ckTYcw$
>>>>>>>> <https://urldefense.com/v3/__https://gaussian.com/__;!!DZ3fjg!8pv26azEzX3eHhZjD5_BUVSOM5Woav1QccD4bROIzSLUzz_ZQtIuixK1pnwE39dptKmGWtdaEVahIT5HEg$>
>>>>>>>> I think they have native support for macOS.
>>>>>>>>
>>>>>>>> On Tue, Apr 11, 2023 at 9:28 AM Joel Subach <
>>>>>>>> mjsubach_at_alumni.ncsu.edu> wrote:
>>>>>>>>
>>>>>>>>> Hello I have a macOS Ventura 13.1 and need to install Gaussian09
>>>>>>>>> on this to use ffTK Geometry Optimization, which would be the best
>>>>>>>>> method towards this? (I believe Linux involved?). Thanks:) Joel 🚀
>>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>> --
>>>>>>>> Dr. Axel Kohlmeyer akohlmey_at_gmail.com https://urldefense.com/v3/__http://goo.gl/1wk0__;!!DZ3fjg!7Jk9LcxjueynmFq_fQpXlQRKmB35LDKoa8ijB4vIhnS9TUhc6l6kvwoLOU_CRTfXjKXbDQ8U67ugMCUqNQdbbFAgVg$
>>>>>>>> <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.
>>>>>>>>
>>>>>>>
>>>>
>>>
>