Dear All,
I am trying to calculate the force field parameters for my metal and its active site residues using MCPB.py.
In the first step, I got the small and large models for Gaussian optimization. I verified the charges and multiplicity of both and optimized the geometry.
MCPB.py -i 1OKL.in -s 1
Next, I generated the force field parameters for those models using MCPB.py -i 1OKL.in -s 2.
Further, I have tried to do the RESP charge fitting, there I got an error.
I suspect that while generating resp2.chg file, there is no space between these two strings.
Anyone kindly help me to solve this issue.
Thank you.
***Generating the 1st stage resp charge fitting input file...
***Generating the 2nd stage resp charge fitting input file...
***Doing the RESP charge fiting...
Traceback (most recent call last):
File "/users/pkandhan/softwares/amber18/bin/MCPB.py", line 683, in <module>
resp_fitting(stpdbf, lgpdbf, stfpf, lgfpf, mklogf, ionids, ff_choice,
File "/users/softwares/amber18/lib/python3.10/site-packages/pymsmt/mcpb/resp_fitting.py", line 469, in resp_fitting
chgs = read_resp_file('resp2.chg')
File "/users/softwares/amber18/lib/python3.10/site-packages/pymsmt/mcpb/resp_fitting.py", line 24, in read_resp_file
chgs.append(float(i))
ValueError: could not convert string to float: '-7.844575-10.365108'
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- application/octet-stream attachment: resp1.chg
- application/octet-stream attachment: resp2.chg
Received on Thu Nov 02 2023 - 11:00:02 PDT
