rmcgibbo/mdtraj — pull request #515 by leeping (2014-07-27 17:35:17+00:00)
Title: Added -pH and -temperature arguments to ShiftX2 wrapper.

The shiftx2.py program takes temperature and pH as input arguments, which affects the predicted chemical shift output. I'm not sure what's going on under the hood, but it makes sense for MDTraj to pass these arguments to the ShiftX2 system call.