From 8d8eddc5c2cb76f349b448d3af07edd4556a2698 Mon Sep 17 00:00:00 2001 From: lipengfei Date: Tue, 15 Oct 2024 10:11:48 +0800 Subject: [PATCH] updates on dG values --- testing/abfe_testing/dG_components_results.csv | 5 ++--- testing/abfe_testing/dG_results.csv | 5 ++--- 2 files changed, 4 insertions(+), 6 deletions(-) diff --git a/testing/abfe_testing/dG_components_results.csv b/testing/abfe_testing/dG_components_results.csv index 44eae69..b7d6546 100644 --- a/testing/abfe_testing/dG_components_results.csv +++ b/testing/abfe_testing/dG_components_results.csv @@ -1,4 +1,3 @@ ,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 diff --git a/testing/abfe_testing/dG_results.csv b/testing/abfe_testing/dG_results.csv index 6a36f1e..96218be 100644 --- a/testing/abfe_testing/dG_results.csv +++ b/testing/abfe_testing/dG_results.csv @@ -1,4 +1,3 @@ ,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