Post-processing to get the dipole moments
Traceback (most recent call last):
File "/home/pc2/system/forcebalance/studies/test/example.tmp/Liquid/iter_0000/298.15K-1.0atm/npt.py", line 727, in
main()
File "/home/pc2/system/forcebalance/studies/test/example.tmp/Liquid/iter_0000/298.15K-1.0atm/npt.py", line 428, in main
prop_return = Liquid.molecular_dynamics(*MDOpts["liquid"])
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/pc2/anaconda3/envs/forcebalance/lib/python3.12/site-packages/forcebalance/tinkerio.py", line 1013, in molecular_dynamics
ecomp[key] = [float(s[-2])4.184]
^^^^^^^^^^^^
ValueError: could not convert string to float: 'Polarization'
I was doing test on the preexisting studies and ended up with this error.
Post-processing to get the dipole moments Traceback (most recent call last): File "/home/pc2/system/forcebalance/studies/test/example.tmp/Liquid/iter_0000/298.15K-1.0atm/npt.py", line 727, in
main()
File "/home/pc2/system/forcebalance/studies/test/example.tmp/Liquid/iter_0000/298.15K-1.0atm/npt.py", line 428, in main
prop_return = Liquid.molecular_dynamics(*MDOpts["liquid"])
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/pc2/anaconda3/envs/forcebalance/lib/python3.12/site-packages/forcebalance/tinkerio.py", line 1013, in molecular_dynamics
ecomp[key] = [float(s[-2])4.184]
^^^^^^^^^^^^
ValueError: could not convert string to float: 'Polarization'
I was doing test on the preexisting studies and ended up with this error.