Implemented orthogonal minimum image convention, used in building topologies (fixes broken molecules)
toppbc only invoked in reasonable cases and added lipid.gro unit test.
Merge branch 'master' of github.com:leeping/forcebalance
Changed warning for molecule builder to 100000 atoms
Updated WQ install script
Improved reading of Q-Chem output in molecule.py
Merge branch 'master' of github.com:leeping/forcebalance
Bugfix - it wasn't creating anisotropic barostat when it should have been
Merge branch 'master' of github.com:leeping/forcebalance
Added parameter deactivation option
Merge branch 'master' of github.com:leeping/forcebalance
Workaround OpenMM get_energy() issue.
Merge branch 'master' of github.com:leeping/forcebalance
Always add pgrad as an option.
Small improvements in parser
Experimental deactivation of switching function
Important OpenMM bugfix - set PBC vectors before setting positions.
Remove extra snapshot
Slightly faster vsite computation
Speed up setting virtual sites.