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shirtsgroup / InterMol

Conversion tool for molecular simulations
MIT License
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Set coefficients to 0 if they were missing from input file, this is a… #349

Open JoshuaSBrown opened 5 years ago

JoshuaSBrown commented 5 years ago

… result of addressing error where dihedral angle expected five coefficients but only four were provided. This is to address this issue:

https://github.com/shirtsgroup/InterMol/issues/348

JoshuaSBrown commented 5 years ago

Is anyone going to merge this?

mrshirts commented 5 years ago

Might it be possible to add at the same time a simple test that fails with the current code, but succeeds with the new code? Look in intermol/tests for examples of minimal tests.

JoshuaSBrown commented 5 years ago

Ok, I'll see what I can do.

orionarcher commented 2 years ago

Any plans to merge this? I am encountering the same error.