Home   Manual

Cannot setup the selected forcefield for this molecule

I was trying to set up AutoOpt but I kept getting the message below;

What is the issue, please?
Thanks

Environment Information

Avogadro version:
Operating system and version: Windows 10

Thanks

Expected Behavior

Actual Behavior

Steps to Reproduce

Please upload files if appropriate here (or via file-sharing service like Dropbox or Pastebin)

It looks like the forcefield of your choice is not available, and Avogadro returns to default UFF. Despite its name universal force field, it is both an old one and results should be taken with a grain of salt (i.e., other [more recently developed] force fields may be more suitable for an optimization).

Which force field did you aim for? What version of Avogadro are you using? When you encounter this message and confirm by clicking on on “yes”, does the optimization start at all?

On a backup installation of old Avogadro 1.20 in Linux Xubuntu 18.04 LTS, the program offers me to select between UFF, Generalized Amber Force Field (gaff), MMFF94 and improved MMFF94s force field, as well as the one introduced by ghemical. I speculate these became available to Avogadro because during the program’s installation OpenBabel already was present.

1 Like

Can you give some more details on the molecule? As mentioned by Thomas, UFF is the default, because it’s defined for every element in the periodic table. Other force fields (e.g., GAFF or MMFF94) are typically only defined for “organic” elements.

1 Like

Thank you Thomas & Jeff; happened I was working with the old UFF like Thomas suspected; I have been able to solve this issue.

Thank you once again!