This folder contains a sample .trr, .tpr and 2PT control file (control.in).

To create the 2PT output files, execute the following commands :

trjconv -f traj.trr -s topol.tpr -o traj_converted.gro
You will be asked to choose a group to include in the converted trajectory. Choo
se a group that contains only water (SOL or WATER should work). Should the conve
rted trajectory contain other molecules than water, 2PT will fail. You should no
w have a new file called traj_converted.gro
../bin/2pt_analysis control.in
Executes the 2PT analysis using the settings specified in the control.in file. C
heck the terminal output for warnings, as the program might not stop when one is
encountered. This will create 5 new files: xxx.3n, xxx.log, xxx.pwr, xxx.thermo
, and xxx.vac, where xxx is the prefix specified in the control file
NOTE:

To save space, this example trajectory contains

only 10 frames from an actual simulation.
The results in the output files will not be accurate.