Activity for wxg
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wxg modified a comment on a wiki page
Dear Felix I am trying to solve the reaction path problem using this excellent software ChemTraYzer 2.1. By creating a python2 environment in conda and installing openbabel 2.4.0, I solved the error of not being able to read the input file, but immediately after running python processing.py example/bonds. tatb -i 1:6 -i 2:1 -i 3:8 -norec 5 and the output is WORK example/bonds.tatb <temperature> <volume> <timestep> 0:: 0:: 630:: 1000:: 1000:: Is this another error, I didn't find a similar error in...
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Dear Felix I am trying to solve the reaction path problem using this excellent software ChemTraYzer 2.1. By creating a python2 environment in conda and installing openbabel 2.4.0, I solved the error of not being able to read the input file, but immediately after running python processing.py example/bonds. tatb -i 1:6 -i 2:1 -i 3:8 -norec 5 and the output is WORK example/bonds.tatb <temperature> <volume> <timestep> 0:: 0:: 630:: 1000:: 1000:: Is this another error, I didn't find a similar error in...
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Dear Felix I am trying to solve the reaction path problem using this excellent software ChemTraYzer 2.1. By creating a python2 environment in conda and installing openbabel 2.4.0, I solved the error of not being able to read the input file, but immediately after running python processing.py example/bonds. tatb -i 1:6 -i 2:1 -i 3:8 -norec 5 and the output is WORK example/bonds.tatb <temperature> <volume> <timestep> 0:: 0:: 630:: 1000:: 1000:: Is this another error, I didn't find a similar error in...
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Dear Felix I am trying to solve the reaction path problem using this excellent software ChemTraYzer 2.1. By creating a python2 environment in conda and installing openbabel 2.4.0, I solved the error of not being able to read the input file, but immediately after running python processing.py example/bonds. tatb -i 1:6 -i 2:1 -i 3:8 -norec 5 and the output is WORK example/bonds.tatb <temperature> <volume> <timestep> 0:. 0:. 630:. 1000:. 1000:. Is this another error, I didn't find a similar error in...
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