Dominic Rufa dominicrufa
dominicrufa
/ tm_rbfe_heavy_atom_change_distribution_analysis.ipynb
Created
June 4, 2024 19:33
a short notebook to look at the distribution of heavy atom changes as a function of default core mapping in timemachine rbfes.
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dominicrufa
/ tm_jak2_analysis.ipynb
Created
April 21, 2024 23:45
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dominicrufa
/ electrostatics_treatment.ipynb
Created
November 27, 2023 15:00
direct space electrostatics recapitulation of openmm energies
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dominicrufa
/ esp_retrain.ipynb
Last active
September 11, 2023 14:29
a working toolbox to retrain espaloma to free energy data
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dominicrufa
/ marcus_torsions.ipynb
Last active
May 30, 2023 18:51
rotatable torsions for tyk2 ligands about non-hydrogen atoms.
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dominicrufa
/ hg_force_matching.ipynb
Created
June 13, 2022 19:55
host:guest force-matching template (to place on gpu)
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dominicrufa
/ alanine_RNVP.ipynb
Created
May 31, 2022 17:16
a first attempt ant Velocity RealNVP generative modelling of vacuum alanine dipeptide
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dominicrufa
/ bistable_dimer_sandbox.ipynb
Created
December 6, 2021 20:02
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dominicrufa
/ omm_to_jax_potential.ipynb
Created
December 6, 2021 20:01
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dominicrufa
/ mbar_notes.ipynb
Created
October 18, 2021 22:22
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