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adapt gen-serialized-results for new LambdaSettings

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hannahbaumann
2024-01-31 11:55:40 +01:00
parent 2ecbcc73d0
commit a82a679a2a
1 changed files with 6 additions and 2 deletions
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8
devtools/data/gen-serialized-results.py
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@@ -74,8 +74,12 @@ def generate_ahfe_json(smc):
settings.solvent_simulation_settings.production_length = 500 * unit.picosecond
settings.vacuum_simulation_settings.equilibration_length = 10 * unit.picosecond
settings.vacuum_simulation_settings.production_length = 1000 * unit.picosecond
settings.alchemical_settings.lambda_elec_windows = 5
settings.alchemical_settings.lambda_vdw_windows = 9
settings.lambda_settings.lambda_elec = [0.0, 0.25, 0.5, 0.75, 1.0, 1.0,
1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
1.0]
settings.lambda_settings.lambda_vdw = [0.0, 0.0, 0.0, 0.0, 0.0, 0.12, 0.24,
0.36, 0.48, 0.6, 0.7, 0.77, 0.85,
1.0]
settings.alchemsampler_settings.n_repeats = 3
settings.alchemsampler_settings.n_replicas = 14
settings.alchemsampler_settings.online_analysis_target_error = 0.2 * unit.boltzmann_constant * unit.kelvin