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Science Roadmaps
Force Field Releases
Research
Bespoke Optimization
Chemical Perception
Electrostatics
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Optimization strategies
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Physical properties
QM Data Generation
QM Theory Benchmark
Generation of simple molecule set using Constructure
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Diverse conformer sampling through MD
Technical issues
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For scf convergence issues
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simple cubic lattice vs fcc lattice
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QCE/Psi4 notes
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Internal coordinate hessian target
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Constraints on non-driven atoms in TorsionDrives
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Computing Iodine fragments
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Additional biopolymer data
NIH QM Datasets Research
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Biopolymer Force Field Plan
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Protein Force Field Project Plan
Valence parameter improvements
Research Projects
Research plans
Benchmarking
Known issues and bugs (@striketeam)
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Electrostatics refitting plan for Rosemary
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Meeting notes
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Force Fields
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QM Data Generation
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Technical issues
Summarize
Technical issues
Karmen Condic-Jurkic
Owned by
Karmen Condic-Jurkic
Feb 10, 2022
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Karmen Condic-Jurkic