Driver | Approver | Contributors | Stakeholder |
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Objective | Sampling regions of PES using MD to include a diverse set of conformers that are usually missed with conformer generation methods |
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Key outcomes | List expected outcomes and success metrics |
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In force field fitting we match to QM minima of the conformers and there is a need to sample the potential well for both high energy and low energy conformers to better capture the shape of PES. One way this can be done is by doing an MD simulation and picking up maximally diverse conformers from the trajectory.
Approach | Potholes to be aware of |
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Discussion link: /wiki/spaces/~9498511/pages/2095742985
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