Closed daico007 closed 2 years ago
This might be relate to how parmed structure store the 1-4 interactions in structure.adjusts
and infer the scaling factor in the writer (or just write down under pairs
section in .top
). So when scaling factor is 0, it technically does not create any 1-4 interactions, so empty structure.adjusts
--> default values are used.
Bug summary There is a bug when typing and parametrizing with forcefields whose scaling factors (lj14 and coulomb14) are 0. Specifically, when we typed and parametrized a mbuild Compound/parmed Structure using forcefield with scaling factors = 0 (i.e., TRAPPE), the scaling factors are not properly carried over when writing to the final form(e.g., when writing out a
.top
file, we havegen-pairs
asyes
, andfudgeQQ
andfudgeLJ
as 1 instead of 0).Software versions
python -c "import foyer; print(foyer.__version__)"
)python --version
)?