diff --git a/samples/branched_polyampholyte.py b/samples/branched_polyampholyte.py index 70715a76..ed9b0d93 100644 --- a/samples/branched_polyampholyte.py +++ b/samples/branched_polyampholyte.py @@ -69,7 +69,8 @@ if args.test: MD_steps_per_sample = 1 ideal=True - N_polyampholyte_chains = 1 + N_samples = 2000 # improve the sampling for testing + solvent_permitivity = 78.3 N_polyampholyte_chains = 5 polyampholyte_concentration = 5.56e-4 *pmb.units.mol/pmb.units.L @@ -251,4 +252,4 @@ data_path.mkdir(parents=True, exist_ok=True) time_series=pd.DataFrame(time_series) filename=built_output_name(input_dict={"pH":pH_value}) -time_series.to_csv(data_path / f"{filename}_time_series.csv", index=False) \ No newline at end of file +time_series.to_csv(data_path / f"{filename}_time_series.csv", index=False) diff --git a/samples/peptide_cpH.py b/samples/peptide_cpH.py index 046aa326..78076a58 100644 --- a/samples/peptide_cpH.py +++ b/samples/peptide_cpH.py @@ -72,6 +72,7 @@ if args.test: MD_steps_per_sample = 1 ideal=True + N_samples = 2000 # improve sampling for testing # Peptide parameters sequence = args.sequence diff --git a/testsuite/weak_polyelectrolyte_dialysis_test_data/data.csv b/testsuite/weak_polyelectrolyte_dialysis_test_data/data.csv new file mode 100644 index 00000000..7633410b --- /dev/null +++ b/testsuite/weak_polyelectrolyte_dialysis_test_data/data.csv @@ -0,0 +1,6 @@ +csalt,cmon,pH,pKa,n_blocks,block_size,mean,err_mean,n_eff,tau_int +value,value,value,value,nan,nan,alpha,alpha,alpha,alpha +0.01,0.435,9,4,16.0,5.625,0.9938888888888889,0.0009782669231040671,69.726915596805,6.453748830676951 +0.01,0.435,3,4,16.0,5.625,0.03822222222222222,0.002196173720894064,49.65617564819513,9.062316904704018 +0.01,0.435,7,4,16.0,5.625,0.7143333333333334,0.008198146056605243,20.631416329721212,21.811396406718313 +0.01,0.435,5,4,16.0,5.625,0.24022222222222223,0.005238508882176492,29.478155904183986,15.265541082769019