Update the brief Readme

fhh2626 · Dec 10, 2021 · 55c6f97 · 55c6f97
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diff --git a/BFEE2/templates_readme/Readme_NAMD_Alchemical.txt b/BFEE2/templates_readme/Readme_NAMD_Alchemical.txt
@@ -1,6 +1,7 @@
 To calculate the binding free energy:
 
 1.1.  run 000_eq/000.1_eq.conf
+1.2.  (optionally) run 000_eq/000.5_updateCenters.py
 2.1.  run 001_MoleculeBound/001.1_fep_backward.conf
 2.2.  run 001_MoleculeBound/001.2_fep_forward.conf
 3.1.  run 002_RestraintBound/002.1_ti_backward.conf

diff --git a/BFEE2/templates_readme/Readme_NAMD_Geometrical.txt b/BFEE2/templates_readme/Readme_NAMD_Geometrical.txt
@@ -1,6 +1,7 @@
 To calculate the binding free energy:
 
-1.    run 000_eq/000_eq.conf
+1.1   run 000_eq/000_eq.conf
+1.2.  (optionally) run 000_eq/000.5_updateCenters.py
 2.    run 001_RMSDBound/001_abf_1.conf
 3.1.  run 002_EulerTheta/002_abf_1.conf
 3.2.  change restraining center of "eulerTheta" in