VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Thu Apr 13 2023 - 11:06:06 CDT

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!_q1Nk9_VPL8meY2IDVEALR5OeftZhyYCQ0x0hnV4PkhcSQopEPxt_-Dm8DP7u-VxTwPoOzRJ2YnyHyMN6bdM6FZZTw$
>>>>>> <https://urldefense.com/v3/__https://orcaforum.kofo.mpg.de/__;!!DZ3fjg!6WxhWa4tXTDZz1W7HePmZtwq7A8hXD1AqLnRLqLp8L-BtnqeJMytLn6aW9CoqBnvMPN8cdnb-D9_I2DuiDNkCknVgg$>
>>>>>>
>>>>>> After registering and logging into the website, you can see the
>>>>>> download links, including Linux and macOS. They have both "Intel" and
>>>>>> "Arm64" builds for macOS, but I haven't gotten the chance to try them.
>>>>>>
>>>>>> Giacomo
>>>>>>
>>>>>> On Tue, Apr 11, 2023 at 10:21 AM Axel Kohlmeyer <akohlmey_at_gmail.com>
>>>>>> wrote:
>>>>>>
>>>>>>> Gaussian installation instructions are on the gaussian homepage.
>>>>>>> https://urldefense.com/v3/__https://gaussian.com/__;!!DZ3fjg!_q1Nk9_VPL8meY2IDVEALR5OeftZhyYCQ0x0hnV4PkhcSQopEPxt_-Dm8DP7u-VxTwPoOzRJ2YnyHyMN6bfJwGdYzg$
>>>>>>> <https://urldefense.com/v3/__https://gaussian.com/__;!!DZ3fjg!8pv26azEzX3eHhZjD5_BUVSOM5Woav1QccD4bROIzSLUzz_ZQtIuixK1pnwE39dptKmGWtdaEVahIT5HEg$>
>>>>>>> I think they have native support for macOS.
>>>>>>>
>>>>>>> On Tue, Apr 11, 2023 at 9:28 AM Joel Subach <
>>>>>>> mjsubach_at_alumni.ncsu.edu> wrote:
>>>>>>>
>>>>>>>> Hello I have a macOS Ventura 13.1 and need to install Gaussian09
>>>>>>>> on this to use ffTK Geometry Optimization, which would be the best
>>>>>>>> method towards this? (I believe Linux involved?). Thanks:) Joel 🚀
>>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>> --
>>>>>>> Dr. Axel Kohlmeyer akohlmey_at_gmail.com https://urldefense.com/v3/__http://goo.gl/1wk0__;!!DZ3fjg!_q1Nk9_VPL8meY2IDVEALR5OeftZhyYCQ0x0hnV4PkhcSQopEPxt_-Dm8DP7u-VxTwPoOzRJ2YnyHyMN6bfKay2fiQ$
>>>>>>> <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.
>>>>>>>
>>>>>>
>>>
>>