cdc-fmo

Implements the cdc method for the FMO pigment protein complex.

AUTHOR

2015-11-05 John Haberstroh Geissler Group, UC Berkeley [email protected]

INSTRUCTIONS

No need to install! Just execute the code from this folder. If you want to install, you should make sure that all sources are in the same folder; cdctraj.sh will assume all other source shares its own directory.

SIMPLE USAGE

Execute the following

TOP=/path/to/fmo_gromacs_top_preprocessed.top    \
ATOMS=(number of atoms per frame)                \
TRJLEN=(number of frames to use from trajectory) \
./cdctraj.sh /path/to/trajectory.gro             \
    > /path/to/output.txt

MORE INFORMATION

Browse the headers and help files of the executables for more information about usage. Good luck and happy hacking!