updated drude openmm run file

cbc-univie · May 15, 2024 · 199cc1f · 199cc1f
1 parent 67e5b75
commit 199cc1f
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/transformato/bin/drude_openmm_run.py b/transformato/bin/drude_openmm_run.py
@@ -40,7 +40,7 @@
 else:
     fftype = "charmm"
     params = read_params("toppar.str")
-    top = CharmmPsfFile(f"lig_in_{env}_corr_wrapped.psf") #compatible with charmm calcs by SB
+    top = CharmmPsfFile(f"lig_in_{env}.psf") #compatible with charmm calcs by SB
     crd = read_crd(f"lig_in_{env}.crd")
     top = gen_box(top, crd)