Dibyendu Maity

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icon company S.N. Bose National Centre for Basic Sciences icon location Saltlake, Kolkata icon location 🧬🔬💻 Molecular Dynamics | ML | Linux | Data-driven modeling for phase identification, property prediction & sampling | Avid coder and Linux enthusiast | SRF

Results 1 issues of Dibyendu Maity

OpenMMException when adding TorchForce to the system

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I am trying to use TorchForce to bias a simulation(box-full of waters). The torch model that calculates the CV looks for nearest neighbors of reference water molecule (within cutoff) then...