Hi all,
I am trying to run SAPT calculations through PSI4. I ran a basic examples of dimer molecules and it ran successfully. Then I tried to run a SAPT calculation for Protein-Ligand complex. As I am a beginner, I took only one residue from protein (methionine) and ligand to run the calculation. The calculation returned with error immediately with inconsistent or unspecified charge/multiplicity. I have pasted the error message below,
c: [0]
fc: [0.0]
fc: [0.0]
m: [1]
fm: [1]
fm: [1]
Traceback (most recent call last):
File “/home/rsistla/anaconda3/envs/psi4_1.9/bin/psi4”, line 387, in
exec(content)
File “”, line 18, in
File “/home/rsistla/anaconda3/envs/psi4_1.9/lib/python3.10/site-packages/psi4/driver/molutil.py”, line 265, in geometry
molrec = qcel.molparse.from_string(
File “/home/rsistla/anaconda3/envs/psi4_1.9/lib/python3.10/site-packages/qcelemental/molparse/from_string.py”, line 276, in from_string
molrec = from_input_arrays(
File “/home/rsistla/anaconda3/envs/psi4_1.9/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py”, line 97, in from_input_arrays
processed = from_arrays(
File “/home/rsistla/anaconda3/envs/psi4_1.9/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py”, line 380, in from_arrays
processed = validate_and_fill_chgmult(
File “/home/rsistla/anaconda3/envs/psi4_1.9/lib/python3.10/site-packages/qcelemental/molparse/chgmult.py”, line 501, in validate_and_fill_chgmult
c_final, fc_final, m_final, fm_final = reconcile(cgmp_exact_c, cgmp_exact_fc, cgmp_exact_m, cgmp_exact_fm)
File “/home/rsistla/anaconda3/envs/psi4_1.9/lib/python3.10/site-packages/qcelemental/molparse/chgmult.py”, line 491, in reconcile
raise ValidationError(err)
qcelemental.exceptions.ValidationError: Inconsistent or unspecified chg/mult: sys chg: None, frag chg: [0.0, 0.0], sys mult: None, frag mult: [1, 1]
Printing out the relevant lines from the Psithon → Python processed input file:
geometry(“”"
0 1
H 0 0 0
H 0.74 0 0
“”“,“blank_molecule_psi4_yo”)
→ pdb6LXY_ligand = geometry(”“”
0 1
N 19.613001 -12.863000 4.678000
C 20.497000 -12.789000 5.857000
C 19.702999 -13.034000 7.157000
O 19.007000 -12.140000 7.650000
!----------------------------------------------------------------------------------!
! !
! Inconsistent or unspecified chg/mult: sys chg: None, frag chg: [0.0, 0.0], sys !
! mult: None, frag mult: [1, 1] !
! !
!----------------------------------------------------------------------------------!
Can someone help me what mistake I did here? Any help/suggestions would be highly appreciated.
Thank you.