Merge pull request #137 from HanatoK/fix_fit_gradients

fix: use fit gradients for default
fhh2626 · Oct 18, 2024 · ba7726c · ba7726c
2 parents d35f54c + 4c43127
commit ba7726c
Showing 1 changed file with 0 additions and 4 deletions.
diff --git 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\