Closed j-wags closed 4 years ago
The parameter
<Angle smirks="[H:1][C:2]([H])([H])[CH:3]=O" angle="109.5 * radian" k="50.0 * mole**-1 * radian**-2 * kilocalorie" id="A14SB-MainChain_PRO-HC_CT_C"></Angle>
Isn't applying to angle 0-1-4 in this proline:
However, if I change it to [H:1][C:2]([H])([H])[C:3]=O, it works fine. I need to figure out how to systematically apply this change in the conversion script.
[H:1][C:2]([H])([H])[C:3]=O
The parameter
Isn't applying to angle 0-1-4 in this proline:
However, if I change it to
[H:1][C:2]([H])([H])[C:3]=O, it works fine. I need to figure out how to systematically apply this change in the conversion script.