Advanced simulations of solar cell devices
ChE-701
Correct dihedral forcefield parameters should be:d...
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Description
Correct dihedral forcefield parameters should be:
dihedral_coeff 1 opls 0.000 3.900 0.000 0.000 # Ha-C-N-H
dihedral_coeff 2 opls 0.000 3.900 0.000 0.000 # N-C-N-H
and not the ones provided in the lecture files. I'll correct it soon. I'm sorry for the inconveniences, I have not noticed it.
Vladislav Slama