From 4c43127424d86af3dae7564283390b82bdb3db15 Mon Sep 17 00:00:00 2001 From: HanatoK Date: Thu, 17 Oct 2024 10:20:02 -0500 Subject: [PATCH] fix: use fit gradients for default --- BFEE2/templates_namd/configTemplate.py | 4 ---- 1 file changed, 4 deletions(-) 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\