Small molecule conformer forcefield

baker-laboratory / RoseTTAFold-All-Atom

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Small molecule conformer forcefield #103

Closed what-is-what closed 5 months ago

what-is-what commented 6 months ago

When running RF2AA with a protein and Fe-S cluster, I received the error "Failed to generate 3D coordinates of the molecule". Presumably, this error occurs when generating conformers with OpenBarbell using the forcefield "mmff94". Can I use another forcefield, such as GAFF, which is supported by OpenBabel?

jayunruh commented 6 months ago

Per issue #86 the "uff" forcefield seems to work--not sure about any accuracy differences.