Kindly Guide Here is the Output
The input file you are using is : ox.in
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
The following is the input variable you have:
The variable ion_ids is : [3057]
The variable ion_info is : []
The variable ion_mol2files is : ['FE.mol2']
The variable original_pdb is : ox_H_renum.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 : ff14SB
The variable frcmod_files is : ['HEM.frcmod', 'OXY.frcmod']
The variable gaff is : 1
The variable group_name is : ox
The variable ion_paraset is : CM (Only for nonbonded model)
The variable large_opt is : 0
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 : ['HEM.mol2', 'OXY.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 : g09
The variable sqm_opt is : 0
The variable water_model is : TIP3P
The variable xstru is : 0
******************************************************************
* *
*===================Generate the Initial frcmod file=============*
* *
******************************************************************
Atoms which has changed the atom types: [1686, 2989, 2994, 2997, 3026,
3057, 3058, 3059]
105-HID.1686-NE2 : NB --> Y1
187-HEM.2989-NA : nc --> Y2
187-HEM.2994-NB : nd --> Y3
187-HEM.2997-ND : nc --> Y4
187-HEM.3026-NC : nd --> Y5
188-FE.3057-FE : f --> M1
189-OXY.3058-O01 : o --> Y6
189-OXY.3059-O02 : o --> Y7
==================Using the Seminario method to solve the problem.
Traceback (most recent call last):
File "/home/rehan/Downloads/amber16/bin/MCPB.py", line 662, in <module>
fcfchkf, fclogf, g0x, scalef, bondfc_avg, anglefc_avg)
File
"/home/rehan/Downloads/amber16/lib/python2.7/site-packages/pymsmt/mcpb/gene_final_frcmod_file.py",
line 742, in gene_by_QM_fitting_sem
fcmatrix = get_matrix_from_fchk(chkfname, 3*len(atids))
File
"/home/rehan/Downloads/amber16/lib/python2.7/site-packages/pymsmt/mol/gauio.py",
line 438, in get_matrix_from_fchk
raise pymsmtError('There is no \'Cartesian Force Constants\' found in '
pymsmt.exp.pymsmtError: There is no 'Cartesian Force Constants' found in
the fchk file. Please check whether the Gaussian jobs are finished
normally, and whether you are using the correct fchk file.
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Received on Tue Jul 18 2017 - 21:00:03 PDT
