diff --git a/BFEE2/templates_namd/configTemplate.py b/BFEE2/templates_namd/configTemplate.py index 93405f8..b1232e0 100644 --- a/BFEE2/templates_namd/configTemplate.py +++ b/BFEE2/templates_namd/configTemplate.py @@ -566,7 +566,6 @@ def cvEulerAngleTemplate( indexGroup ligand \n\ centerReference on \n\ rotateReference on \n\ - enableFitGradients no \n\ fittingGroup {{ \n\ indexGroup protein \n\ }} \n\ @@ -637,7 +636,6 @@ def cvPolarAngleTemplate( indexGroup reference \n\ centerReference on \n\ rotateReference on \n\ - enableFitGradients no \n\ fittingGroup {{ \n\ indexGroup protein \n\ }} \n\ @@ -647,7 +645,6 @@ def cvPolarAngleTemplate( indexGroup ligand \n\ centerReference on \n\ rotateReference on \n\ - enableFitGradients no \n\ fittingGroup {{ \n\ indexGroup protein \n\ }} \n\ @@ -707,7 +704,6 @@ def newCvEulerAngleTemplate( centerReference on \n\ rotateReference on \n\ centerToOrigin on \n\ - enableFitGradients on \n\ fittingGroup {{ \n\ indexGroup protein \n\ }} \n\