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Hello,
I'm working on adopting MMFF to substitute openff as base forcefield, but I'm stuck in the data generation pipeline. I need to compute non-bonded energies to substract to each individual atoms in calc_ff.py, but openmmforcefields do not support it. Can you point me to possible directions to tackle this? I checked Rdkit as a possible alternative for computing non-bonded forces, but any suggestions is appreciated!
Best
The text was updated successfully, but these errors were encountered:
Hello,
I'm working on adopting MMFF to substitute openff as base forcefield, but I'm stuck in the data generation pipeline. I need to compute non-bonded energies to substract to each individual atoms in
calc_ff.py, but openmmforcefields do not support it. Can you point me to possible directions to tackle this? I checked Rdkit as a possible alternative for computing non-bonded forces, but any suggestions is appreciated!Best
The text was updated successfully, but these errors were encountered: