From 062e85e92084119ea199a0a1e3e73939ab623498 Mon Sep 17 00:00:00 2001 From: Andrew Jewett Date: Fri, 29 Nov 2024 00:33:01 -0500 Subject: [PATCH] added an extra _ before the duplicate counter in oplsaa2lt.py (BOSS force field converter) --- .../force_fields/convert_OPLSAA_to_LT/oplsaa2lt_classes.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/moltemplate/force_fields/convert_OPLSAA_to_LT/oplsaa2lt_classes.py b/moltemplate/force_fields/convert_OPLSAA_to_LT/oplsaa2lt_classes.py index c65fd6f..5dae4e9 100755 --- a/moltemplate/force_fields/convert_OPLSAA_to_LT/oplsaa2lt_classes.py +++ b/moltemplate/force_fields/convert_OPLSAA_to_LT/oplsaa2lt_classes.py @@ -198,7 +198,7 @@ def _duplicate_count_str(self) -> str: # acting on the same atom types, then # add a unique integer to the name of this interaction type. if self.duplicate_count > 0: - return f"_{self.duplicate_count}" + return f"__{self.duplicate_count}" return ""