Hi users, I want to create an itp file for my ligand (ligand with ruthenium) complex, im using MCPB.Py for generating itp for my structure during the process i got the following error kindly please help. MCPB.py -i dna.in -s 3 The input file you are using is : dna.in The following is the input variable you have: The variable ion_ids is : [1201] The variable ion_info is : [] The variable ion_mol2files is : ['Ru.mol2'] The variable original_pdb is : complex_fixed_h.pdb The variable add_bonded_pairs is : [] The variable add_redcrd is : 0 The variable additional_resids is : [] The variable anglefc_avg is : 0 The variable bondfc_avg is : 0 The variable chgfix_resids is : [] The variable cut_off is : 2.8 The variable force_field is : ff19SB The variable frcmod_files is : ['LIG.frcmod'] The variable gaff is : 1 The variable group_name is : dna The variable ion_paraset is : 12_6 (Only for the ions using the nonbonded model). The variable large_opt is : 1 The variable lgmodel_chg is : -99 The variable lgmodel_spin is : -99 -99 means program will assign a charge automatically. The variable naa_mol2files is : ['LIG.mol2'] The variable scale_factor is : 1.0 ATTENTION: This is the scale factor of frequency. The force constants will be scaled by multiplying the square of scale_factor. The variable smmodel_chg is : -99 The variable smmodel_spin is : -99 -99 means program will assign a charge automatically. The variable software_version is : gau The variable sqm_opt is : 0 The variable water_model is : OPC The variable xstru is : 0 ****************************************************************** * * *======================RESP Charge fitting=======================* * * ****************************************************************** ***Generating the 1st stage resp charge fitting input file... ***Generating the 2nd stage resp charge fitting input file... ***Doing the RESP charge fiting... =========================Checking models========================== ***Check the large model... Good. The charges and atom numbers are match for the large model. Good. There are 27 atoms in the large model. ***Check the standard model... Traceback (most recent call last): File "/home/saranya/amber20/bin/MCPB.py", line 692, in resp_fitting(stpdbf, lgpdbf, stfpf, lgfpf, mklogf, ionids, ff_choice, File "/home/saranya/amber20/lib/python3.9/site-packages/pymsmt/mcpb/resp_fitting.py", line 521, in resp_fitting raise pymsmtError('Error: the charges and atom numbers are mismatch ' pymsmt.exp.pymsmtError: Error: the charges and atom numbers are mismatch for the standard model!
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