Hi Alex,
Please check whether the metal ion id you provided in the input is correct.
Pengfei
> On Sep 18, 2018, at 11:55 PM, Alex Schwartz <alex.fort.schwartz.gmail.com> wrote:
>
> 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 Sat Sep 22 2018 - 08:00:02 PDT
