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openforcefield / amber-ff-porting

Scratch space for porting amber FFs into SMIRNOFF format
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Deduplicate redundant parameters caused by equivalent hydrogens #3

Closed j-wags closed 2 years ago

j-wags commented 4 years ago

We currently wind up with redundant parameters like this:

<Angle smirks="[H:3][C:2]([H])([H])[NH:1][H]" angle="109.50004692903693 * radian" k="50.0 * mole**-1 * radian**-2 * kilocalorie" id="A14SB-NTerminal_PRO-N_CT_H1"></Angle>
<Angle smirks="[H][C:2]([H:3])([H])[NH:1][H]" angle="109.50004692903693 * radian" k="50.0 * mole**-1 * radian**-2 * kilocalorie" id="A14SB-NTerminal_PRO-N_CT_H1"></Angle>
<Angle smirks="[H][C:2]([H])([H:3])[NH:1][H]" angle="109.50004692903693 * radian" k="50.0 * mole**-1 * radian**-2 * kilocalorie" id="A14SB-NTerminal_PRO-N_CT_H1"></Angle>

These make the file two or three times larger than it needs to be, and may have performance consequences as well.

j-wags commented 2 years ago

This is likely addressed by #34. I'm closing this issue as a result, but if it turns out that #34 missed some cases of this, the issue should be reopened.