default charging, bondtypes and mdtraj compatibility
hannahbrucemacdonald
released this
12 Feb 18:07
·
51 commits
to master
since this release
This release:
- update as
mdtraj.topology.from_dataframe
now returns four values - using
OEAM1BCCELF10Charges
as default, withOEAM1BCCCharges
fallback - using
bondtype
instead ofantechamber
to avoid antechamber valency complaints