Josh Fass
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Josh Fass
While spot-checking some gas-phase simulations of molecules from FreeSolv parameterized using SMIRNOFF, one molecule that caught our eye in particular was "aldicarb" (ID within FreeSolv: 'mobley_5200358', SMILES: 'CC(C)(/C=N\\OC(=O)NC)SC'). Upon further...
Add a utility function that energy-minimizes a `mol`'s 0'th conformer, while otherwise remaining as close as possible to the input conformer. For example, if `mol` has a pair of atoms...