hgana.extract

Extract structures from COLAVR file for free energy simulations.

Functions

filter(link_colvar, column[, conditions, dt])	This function filters data using nested conditions for subsequent plot functions.
convert_gro(time, out_link)	Convert trr to gro at specified time using gromacs.
complex(file_link[, out_link, dt, …])	Extract complex structure from COLVAR file.
restraints(file_link[, out_link, …])	Extract restraints for decoupling simulations of the specified state within a specific error.