Update forcefield_water.py

talagayev · web-flow · commit 0a1aa6d22fbc · 2025-09-09T23:11:57.000+02:00
fix syntax error
diff --git a/openmmdl/openmmdl_simulation/scripts/forcefield_water.py b/openmmdl/openmmdl_simulation/scripts/forcefield_water.py
@@ -22,7 +22,7 @@ def ff_selection(ff):
         "AMBER03": "amber03.xml",
         "AMBER10": "amber10.xml",
         "CHARMM36": "charmm36.xml",
-        "CHARMM2024" "charmm36_2024.xml",
+        "CHARMM2024": "charmm36_2024.xml",
     }
 
     return forcefield_dict.get(ff, None)

Original file line number	Diff line number	Diff line change
`@@ -22,7 +22,7 @@ def ff_selection(ff):`
`22`	`22`	`"AMBER03": "amber03.xml",`
`23`	`23`	`"AMBER10": "amber10.xml",`
`24`	`24`	`"CHARMM36": "charmm36.xml",`
`25`		`- "CHARMM2024" "charmm36_2024.xml",`
	`25`	`+ "CHARMM2024": "charmm36_2024.xml",`
`26`	`26`	`}`
`27`	`27`
`28`	`28`	`return forcefield_dict.get(ff, None)`