Dear amber users,
I tried to test the Zinc enzyme example using MCPB.py from the tutorial
website(the 1OKL case). When coming to this step,
MCPB.py -i 1OKL.in -s 1
I encountered this problem:
The variable group_name is : 1OKL
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 : ['MNS.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 : g03
The variable sqm_opt is : 0
The variable water_model is : TIP3P
The variable xstru is : 0
Traceback (most recent call last):
File "/home/amber18/bin/MCPB.py", line 577, in <module>
addbpairs)
File
"/home/amber18/lib/python3.6/site-packages/pymsmt/mcpb/gene_model_files.py",
line 51, in get_ms_resnames
resid = mol.atoms[i].resid
KeyError: 4018
would someone tell me how to solve this problem?
Thanks
Best regards
Alex
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Sep 18 2018 - 21:00:02 PDT
