I'm getting this error during step 2 of MCPB.py. I've looked as much as I
could through the archives and google, but I'm not sure what the issue.
How do I fix this error?
Thanks
Eugene
******************************************************************
* Welcome to use the MCPB.py program *
* Version 3.0 *
* Author: Pengfei Li *
* Merz Research Group *
* Michigan State University *
* AND *
* Hammes-Schiffer Research Group *
* University of Illinois at Urbana-Champaign *
******************************************************************
The input file you are using is : NNQQNY_Cu.in
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
The following is the input variable you have:
The variable ion_ids is : [101]
The variable ion_info is : []
The variable ion_mol2files is : ['CU.mol2']
The variable original_pdb is : NNQQNY_Cu_FINAL2_2.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 : ['NNQ.frcmod']
The variable gaff is : 1
The variable group_name is : NNQQNY_Cu
The variable ion_paraset is : CM (Only for 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 : ['NNQ.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 : gms
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: [1, 7, 19, 22, 33, 101]
1-ASN.1-N : N --> Y1
1-ASN.7-O : O --> Y2
2-ASN.19-O : O --> Y3
2-ASN.22-O : O --> Y4
3-GLN.33-O : O --> Y5
7-CU.101-CU : CU --> M1
==================Using the Seminario method to solve the problem.
Traceback (most recent call last):
File "/Users/eugenecha/anaconda3/bin/MCPB.py", line 662, in <module>
fcfchkf, fclogf, g0x, scalef, bondfc_avg, anglefc_avg)
File
"/Users/eugenecha/anaconda3/lib/python3.6/site-packages/pymsmt/mcpb/gene_final_frcmod_file.py",
line 731, in gene_by_QM_fitting_sem
crds = get_crds_from_gms(logfile)
File
"/Users/eugenecha/anaconda3/lib/python3.6/site-packages/pymsmt/mol/gmsio.py",
line 107, in get_crds_from_gms
if bln is None:
UnboundLocalError: local variable 'bln' referenced before assignment
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Received on Wed Jun 28 2017 - 23:30:04 PDT
