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OPLSAA 2023 impropers corrected and verified
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@jewettaij jewettaij released this 04 Dec 07:50
· 14 commits to master since this release
v2.21.2
e56e240
  • I corrected several serious mistakes in the improper interactions defined in the oplsaa.lt file (2023 version). If you updated your version of moltemplate to 2.21.1, please update it again. The version of oplsaa.lt from version 2.21.1 will not work.
  • I am now confident that the improper interactions in the latest oplsaa.lt file are correct! (I verified the new version of oplsaa.lt is correct by confirming that the number and magnitude of the impropers generated by moltemplate (for ethylene and benzioc-acid) agree with impropers generated by the ligpargen server for these molecules. There is one exception: allenes. The original BOSS files have non-sensical improper interactions for allenes. So the oplsaa2lt.py conversion script comments those out.)
  • The conversion script (oplsaa2lt.py) is also working, so there is no longer a need to hand-edit the generated oplsaa.lt file afterwards.

The improper interactions were the only remaining part of the OPLSAA.lt that I still had serious doubts about.
Now that they seem to be working, I'm happy to recommend that people start using the new (2023) version of the "oplsaa.lt" file.
(I trust it more than the (2008) version that moltemplate users have been relying on for years. That's because the 2023 version is based on a direct conversion from the original BOSS files.)

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