Hello Amber users,
I am trying to parametrize a Heme group using MCPB.py and I have obtained this error in step 3 of the parametrization procedures. It will be appreciated if anyone could help me addressing this issue. Thanks
*======================RESP Charge fitting=======================*
* *
******************************************************************
***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 "/cvmfs/restricted.computecanada.ca/easybuild/software/2017/avx2/MPI/gcc5.4/cuda/MCPB.py", line 684, in <module>
premol2fs, mcresname, 1, chgfix_resids, g0x, lgchg)
File "/cvmfs/restricted.computecanada.ca/easybuild/software/2017/avx2/MPI/gcc5.4/cuda/python3.6/site-packages/pymsmt/mcpb/resp_fitting.py", line 441, in resp_fitting
get_esp_from_gau(mklogf, espf)
File "/cvmfs/restricted.computecanada.ca/easybuild/software/2017/avx2/MPI/gcc5.4/cuda/python3.6/site-packages/pymsmt/mol/gauio.py", line 694, in get_esp_from_gau
raise pymsmtError("The length of coordinates and ESP charges are different!")
pymsmt.exp.pymsmtError: The length of coordinates and ESP charges are different!
Sincerely,
Mohamed M. Aboelnga, PhD
Postdoctoral Fellow
Centre for Research in Molecular Modeling (CERMM)
Concordia University, Montreal, Quebec, CANADA
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Received on Tue Nov 19 2019 - 09:30:02 PST
