diff --git a/transformato/bin/drude_openmm_run.py b/transformato/bin/drude_openmm_run.py index 0129d744..b0d00358 100644 --- 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)