wrappers/python/simtk/openmm/app/internal/unitcell.py · 10be282af28b996dbfdb638585dc19862a4f4e38 · tsoc / openmm

"platforms/opencl/tests/TestOpenCLPerformance.cpp" did not exist on "2a53088236129e8a85e7d63965d8cce56212ba25"

Beginnings of improvements for amber_file_parser and the CHARMM PSF file parser · 10be282a

Jason Swails authored Feb 11, 2015

to support triclinic cells.

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

10be282a

unitcell.py 3.58 KB

Replace unitcell.py