VMD-L Mailing List

From: Gumbart, JC (gumbart_at_physics.gatech.edu)
Date: Thu Apr 13 2023 - 12:14:05 CDT

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<mailto: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<mailto: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<mailto: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<mailto: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<mailto: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<mailto: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<mailto: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<mailto: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<mailto:giacomo.fiorin_at_gmail.com>> wrote:
By the way, ffTK also supports ORCA:

https://urldefense.com/v3/__https://orcaforum.kofo.mpg.de/__;!!DZ3fjg!67OjdbEDHWhIpUl9_IhlBI5_tdOdn-o7zq5QpUWO4hivDkbCeYS95fqifA4npGgMPLV5E1JRGYq6gzDtOXLstkE_j8E$ <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<mailto:akohlmey_at_gmail.com>> wrote:
Gaussian installation instructions are on the gaussian homepage. https://urldefense.com/v3/__https://gaussian.com/__;!!DZ3fjg!67OjdbEDHWhIpUl9_IhlBI5_tdOdn-o7zq5QpUWO4hivDkbCeYS95fqifA4npGgMPLV5E1JRGYq6gzDtOXLs6oqySss$ <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<mailto: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<mailto:akohlmey_at_gmail.com>  https://urldefense.com/v3/__http://goo.gl/1wk0__;!!DZ3fjg!67OjdbEDHWhIpUl9_IhlBI5_tdOdn-o7zq5QpUWO4hivDkbCeYS95fqifA4npGgMPLV5E1JRGYq6gzDtOXLsIMwGIxA$ <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.