diff --git a/stepA_create_DBC/sample_outputs/DBC_restraint.colvars b/stepA_create_DBC/sample_outputs/DBC_restraint.colvars index 0e11109..9a21705 100644 --- a/stepA_create_DBC/sample_outputs/DBC_restraint.colvars +++ b/stepA_create_DBC/sample_outputs/DBC_restraint.colvars @@ -19,8 +19,8 @@ colvar { atomPermutation 1 5 3 9 7 11 12 atoms { # Define ligand atoms used for RMSD calculation - # "auto-updating" keyword updates atom IDs when applying cfg or changing molecule - # auto-updating selection: "resname PHEN and noh" + ## "auto-updating" keyword updates atom IDs when applying cfg or changing molecule + ## auto-updating selection: "resname PHEN and noh" atomNumbers 1 3 5 7 9 11 12 # Moving frame of reference is defined below @@ -30,8 +30,8 @@ colvar { # if you get an error, rename this param to "rotateToReference" fittingGroup { # Define binding site atoms used for fitting - # "auto-updating" keyword updates atom IDs when applying cfg or changing molecule - # auto-updating selection: "alpha and within 6 of resname PHEN and noh" + ## "auto-updating" keyword updates atom IDs when applying cfg or changing molecule + ## auto-updating selection: "alpha and within 6 of resname PHEN and noh" atomNumbers 1207 1315 1370 1386 1556 1566 1599 1616 1730 1827 } # Reference coordinates for binding site atoms