endstate_correction.system

Provide functions for system setup

Functions

gen_box	Function to create psf file containing information about the box used (only for waterbox or commplex simulations).
get_energy	get energy of system in a state
get_positions	get position of system in a state
read_box	set waterbox dimensions given the sysinfo.dat file containing the boxlengths (x,y,z) provided by CHARMM-GUI