Problems with IRC

General Discussion
1

Hi,
I am using version 1.2 on a mac and it all works great, except…

Gaussian 09 IRC .out files are read, I see a single frame of the IRC, but the animation panel says there is only one frame to display. The same file works in gausview and someone tested it in linux with avogadro 1.1.1 and it also works there.
Any help is welcome !
adrian

2

Huh. Can you send me the file? That’s evidently an issue with the Open Babel import of the multiple coordinates.

If you can’t link it here, send it to my e-mail.

I can send you a Mac fix.

3

Thanks !

Try this folder please

In there, there are some opt, some freq and some irc inputs and outputs.

The freq work great, the opt and the IRC do not show the steps in avogadro.

Thanks !
adrian

4

It might be a day or two until I can take a look, but I can confirm the problem.

Thanks.

5

No hurry !
Let me know if we can help.
thanks
adrian

6

Hi Geoff
Sorry for bugging you, anything I can to help with this?

thanks
adrian

7

Only if you can sell me some extra hours of the day. :slight_smile: Is 25 too much to ask for?

I should be able to get it tonight. Thanks for the reminder.

8

OK, here’s a build that gets the conformers. Strangely, it’s killing the bonding, so I’ll have to sort that out too.

http://avogadro.cc/nightly/mac/unstable/Avogadro-dev-2017-03-22.dmg.bz2

9

Hi
It works, thanks !

Indeed, it ‘broke’ the bonds, but if in the animation popup you press the ‘dynamic bonds’ button, then it works.
Thanks !

I owe you extra 25/hours a day, let me see what I can do !
adrian

10

Great, glad it worked - thanks for the bug report.

I found the bug with bond typing, the next unstable build (3-23) should fix that too.

I’d settle for one day with 25 hours, but a beer would be fine too. :slight_smile:

11

Is it possible to get a fixed version for PC? 1.2.0 has this bug while older versions crash when examining the highest-frequency vibration of some molecules.

12

Check out the versions compiled for Avogadro+YAEHMOP:

These have a newer version.

13

Hi Geoff,

Thank you for your prompt response!

Unfortunately, the PC version included still contains the animation bug for IRC calculations.

I will definitely check out the new calculations available via YAeHMOP!