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updates on dG values
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@freeenergylab
freeenergylab committed Oct 15, 2024
1 parent 8735077 commit 8d8eddc
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Showing 2 changed files with 4 additions and 6 deletions.
5 changes: 2 additions & 3 deletions testing/abfe_testing/dG_components_results.csv
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,MBAR_dG_solvated_vdw,MBAR_dG_solvated_cc,TI_dG_solvated_vdw,TI_dG_solvated_cc,MBAR_dG_complex_vdw,MBAR_dG_complex_cc,MBAR_dG_complex_restraint,MBAR_dG_analytic,TI_dG_complex_vdw,TI_dG_complex_cc,TI_dG_complex_restraint,TI_dG_analytic
bnz,1.06,0.00,1.04,0.00,7.92,0.00,-6.11,9.57,7.75,0.00,-6.71,9.57
,MBAR_dG_solvated_vdw,MBAR_dG_solvated_cc,TI_dG_solvated_vdw,TI_dG_solvated_cc,MBAR_dG_complex_vdw,MBAR_dG_complex_cc,MBAR_dG_complex_restraint,MBAR_dG_analytic,TI_dG_complex_vdw,TI_dG_complex_cc,TI_dG_complex_restraint,TI_dG_analytic
phn,5.18,0.00,5.12,0.00,9.66,0.00,-6.06,9.61,9.74,0.00,-6.27,9.61
phn,5.18,0.00,5.12,0.00,9.66,0.00,-6.06,11.63,9.74,0.00,-6.27,11.63
bnz,1.06,0.00,1.04,0.00,7.92,0.00,-6.11,11.64,7.75,0.00,-6.71,11.64
5 changes: 2 additions & 3 deletions testing/abfe_testing/dG_results.csv
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,MBAR_dG,MBAR_dG_std,TI_dG,TI_dG_std
bnz,-3.40,0.08,-3.85,0.10
,MBAR_dG,MBAR_dG_std,TI_dG,TI_dG_std
phn,-0.94,0.10,-1.28,0.10
phn,1.08,0.10,0.74,0.10
bnz,-1.33,0.08,-1.78,0.10

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