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franklhy / silc

Screen for InterLocked Chemistry
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Update on biased MD (ABF) of ditopic molecules #3

Closed franklhy closed 9 months ago

franklhy commented 10 months ago

(1) Add an ABF logger. (2) Add a new collective variable: sum of two distances (3) Update residue database

pabloferz commented 9 months ago

Not convinced about the names of the CVs, but otherwise looks good to me.

franklhy commented 9 months ago

Not convinced about the names of the CVs, but otherwise looks good to me.

yeah, we will change the name later in a new PR.