GitLab

flags. This can cause a KeyError when trying to look up the format of the
current section when it's reading the %COMMENT line (before any Format has been
assigned).

mdtraj) does *not* fully reduce the vectors.

Also adds a test for this.

Also added a test suite for them.

truncated octahedron inpcrd and prmtop file.

to support triclinic cells.

Also extend unitcell.computePeriodicBoxVectors to take Quantity inputs rather
than *just* scalars assumed to be nanometers.

now that triclinics are supported this is important).

Update the Python application layer to use both force constants when building
the AmoebaStretchBendForce.

between 1 and 2 Angstroms, or they fall outside the bounds of the neck lookup
tables.

At least on my Mac, this results in a C++ exception that does not get translated
into a Python exception (i.e., it is not catchable and crashes the application)

cutoff GB.