setupFCrun

Tool for generating a FCrun folder starting from CGrun

usage:

setupFCrun [-h] [-F FCFIRST] [-L FCLAST] [-d DISPLACEMENT] CG FC

positional arguments:

CG Input CGrun (or TSrun) directory name FC Output FCrun directory name (to be created)

optional arguments:

-h, --help

show this help message and exit

-F FCFIRST, --FCfirst FCFIRST

First dynamic atom (default: 1)

-L FCLAST, --FClast FCLAST

Last dynamic atom (default: 1)

-d DISPLACEMENT, --displacement DISPLACEMENT

Finite displacement amplitude (default: 0.02 Ang