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update noncanonical building for latest parameterize
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stefdoerr committed Oct 23, 2023
1 parent babab71 commit 8a03113
Showing 1 changed file with 1 addition and 8 deletions.
9 changes: 1 addition & 8 deletions htmd/builder/noncanonical.py
Original file line number Diff line number Diff line change
Expand Up @@ -128,12 +128,7 @@ def _parameterize_non_canonical_residue(
# So that CIF is written as smallmol instead of macromol
cmol.resname[:] = resn

dih = list_dihedrals(
cmol,
cmol.formalcharge.sum(),
exclude_atoms=exclude_atoms,
_logger=False,
)
dih = list_dihedrals(cmol, exclude_atoms=exclude_atoms, _logger=False)

# Delete pure backbone dihedrals to not reparameterize them and thus waste atomtype names and computation time
for dd in ("CH3-C-N-CA", "CA-C-N-CH3", "C-N-CA-C", "N-CA-C-N", "CA-C-N-CA"):
Expand All @@ -142,7 +137,6 @@ def _parameterize_non_canonical_residue(

main_parameterize(
cmol,
user_charge=int(cmol.formalcharge.sum()),
forcefield=forcefield,
charge_type="AM1-BCC",
min_type="mm",
Expand Down Expand Up @@ -414,7 +408,6 @@ def _compare_frcmod(

# Iterate over fields in the line
for iField, (refField, resField) in enumerate(zip(refFields, resFields)):

# Set tolerance
if (
len(refFields) == 7 and iField == 2
Expand Down

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