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FF release meeting plans | (Decision) We will pull AM1 studies from this week’s FF-release meeting agenda, will add it to the agenda for the same call in two weeks. We’ll skip next week’s call, since JW is out and CD is starting classes FF release topics: OM – We’ll want to further investigate/emphasize molecules where the connectivity doesn’t change but OE and Antechamer “original” disagree heavily, since these are cases where we could argue that the OE AM1 restraints cause harm. (General) – We should do an abridged version of the talk, with some more details on molecules where OE and antechamber disagree and there is no connectivity change
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Toolkit PR | |
Some testing | CD – Did more testing for stability with GeomeTRIC. Seems like minimal constraints will be best. Thinking about ways to manipulate input force matrix. Was thinking that I could modify that matrix before geometric sees it. Like, could have a weighted average of AM1 forces and some MM forces, or some way to combine them such that the AM1 stuff becomes more stable. But it also seems like “zeroing out forces” doesn’t really work, since “it stops the atom from colliding with the molecule”, but it effectively DOESN’T stop “the molecule colliding with the atom”.
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