An old code that calculates surface tension of a spherical water droplet.

Requires the xdrfile Library http://www.gromacs.org/Downloads_of_outdated_releases

Usage:

mpirun -np 40 ./mpi-main.x 100001 50001 298.0 2.5 10.88960

./sphere_process_data.x 40 10.88960 > surftens.dat

Note:

a) 40 is number of CPUs; b) 100001 50001 means the calculation starts from frame 50001 and ends at frame 100000; c) 298.0 is temperature (K); d) 2.5 is cutoff radius (nm); e) 10.88960 is length of the simulation box (nm)