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MobleyLab / FreeSolv

Experimental and calculated small molecule hydration free energies
http://www.escholarship.org/uc/item/6sd403pz
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GAFF version #44

Open nhenriksen opened 6 years ago

nhenriksen commented 6 years ago

I've searched around, but I can't seem to find which version of GAFF was used. The difference between GAFF v1.7 and v1.8 could be noticeable (or perhaps an even older version was used?) If the exact GAFF version cannot be determined, the Amber release should give me a pretty good idea.

davidlmobley commented 6 years ago

@gduarter - can you comment on this?

gduarter commented 6 years ago

@nhenriksen - We used GAFF 1.7 (DOI: 10.1021/acs.jced.7b00104; section "Update of FreeSolv, the Free Community Solvation Free Energy Database", subsection "Method Details", in the last paragraph.)

davidlmobley commented 6 years ago

@gduarter - do we say this anywhere? If not we may need to update the README.md here to clarify.

gduarter commented 6 years ago

@dmobley - We say it in the 2017 paper, section "Update of FreeSolv, the Free Community Solvation Free Energy Database", subsection "Method Details", in the last paragraph. It is not a bad idea to include it here as well, though.

nhenriksen commented 6 years ago

@gduarter thanks for the info! Would be great if you added it here so that there is no ambiguity.