Development of new force field

Molecular force fields development is required human time and expertise.  Comp Chemists often uses FF for their task.  So force field is key parameter to conduct calculations.  But it has still room for improvement.
I have not know that major FF, AMBER-family does not have access to bond order information.

Recently I read an article for new FF development. The title is ‘Open Force Field Consortium: Escaping atom types using direct chemical perception with SMIRNOFF v0.1’

Fig1 in this article shows representative geometries of 1,2,3,4-tetraphenylbenzene. The geometries are quite different in different Force Fields.

The author proposed new approach called ‘direct chemical perception’ instead of atom typing.
This approach is based on SMIRKS patterns and named SMIRKS Native Open Force
Field (SMIRNOFF) format.
This new FF is now implemented via OpenMM and the Open Eye tools. And good news! The author has plan to implement the FF in RDKit.

If reader who can use OpenEye tool kits you are lucky I think!
Several bench mark is provided in the article and SMIRNOFF shows good performance.

New force field SMIRNOFF is simpler than other FF but powerful for describe feature of molecules.
I am looking forward to progress of the project and would like to think about the way deals with open source and industry.

If reader has interest in this FF, you can get it from the URL below.


Published by iwatobipen

I'm medicinal chemist in mid size of pharmaceutical company. I love chemoinfo, cording, organic synthesis, my family.

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