VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Tue Apr 11 2023 - 10:37:57 CDT

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!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!6WxhWa4tXTDZz1W7HePmZtwq7A8hXD1AqLnRLqLp8L-BtnqeJMytLn6aW9CoqBnvMPN8cdnb-D9_I2DuiDNXA9cJ1A$
>>>> <https://urldefense.com/v3/__https://gaussian.com/__;!!DZ3fjg!8pv26azEzX3eHhZjD5_BUVSOM5Woav1QccD4bROIzSLUzz_ZQtIuixK1pnwE39dptKmGWtdaEVahIT5HEg$>
>>>> I think they have native support for macOS.
>>>>
>>>> On Tue, Apr 11, 2023 at 9:28 AM Joel Subach <mjsubach_at_alumni.ncsu.edu>
>>>> wrote:
>>>>
>>>>> Hello I have a macOS Ventura 13.1 and need to install Gaussian09
>>>>> on this to use ffTK Geometry Optimization, which would be the best
>>>>> method towards this? (I believe Linux involved?). Thanks:) Joel 🚀
>>>>>
>>>>
>>>>
>>>> --
>>>> Dr. Axel Kohlmeyer akohlmey_at_gmail.com https://urldefense.com/v3/__http://goo.gl/1wk0__;!!DZ3fjg!6WxhWa4tXTDZz1W7HePmZtwq7A8hXD1AqLnRLqLp8L-BtnqeJMytLn6aW9CoqBnvMPN8cdnb-D9_I2DuiDP_V4nZOA$
>>>> <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.
>>>>
>>>