[AMBER] Problem in testing the Zinc enzyme example using MCPB.py

From: Alex Schwartz <alex.fort.schwartz.gmail.com>
Date: Wed, 19 Sep 2018 11:55:07 +0800

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
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Received on Tue Sep 18 2018 - 21:00:02 PDT
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