oplsaa.lt type 93 is from methylbenzene, not ethylbenzene

[srtee]

In this line:

https://github.com/jewettaij/moltemplate/blob/e8dd1ce3bbeb98124fd37b3140e7d94f967608ac/moltemplate/force_fields/oplsaa.lt#L149

type 93 has the appropriate partial charge for the methylbenzene (or toluene) methyl carbon, not the ethylbenzene methyl carbon. BOSS 4.9's manual has that partial charge listed for CH3 of toluene (https://zarbi.chem.yale.edu/doc/boss49.pdf, page 67).

This is the tiniest of typos and it is inherited from the original TINKER file comments, but I'm hoping you can fix this in Moltemplate's oplsaa.lt at least. There's no way that partial charge works for ethylbenzene's CH3. That's an hour of my life that I would love to save for anyone who tries to manually atomtype their organic molecules in the future (so, approximately two people per decade or thereabouts).

Thank you in advance!!

[jewettaij]

Thank you Shern! I'm sorry you had to suffer.

That's an hour of my life that I would love to save for anyone who tries to manually atomtype their organic molecules in the future

Yes! Let's prevent that.

(so, approximately two people per decade or thereabouts).

I doubt that moltemplate will ever assign atom types or charges automatically. But other tools do. Perhaps I could make it easier for moltemplate to work with these tools. These are the big pain points for moltemplate users (as well as outdated force fields).

Meanwhile I updated the description next to that atom type to "Methyl Benzene CH3-"