Post-analysis code for the local pressure tensor in a Lennard-Jones or molecular system having cylindrical geometries/interfaces.

Reference: Shi et al. https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c00607

gfortran

For Lennard-Jones system:

/Lennard_Jones_fluid/

• cylinpress_IK_ljcut.f90 (local pressure tensor using Irving-Kirkwood definition)
• cylinpress_H_ljcut.f90 (local pressure tensor using Harasima definition)

For molecular system (demonstration of rigid water in single-wall carbon nanotube):

/Water_SWCNT/

• cylinpress_IK_ljcoulcut.f90 (local axial pressure using Irving-Kirkwood definition with simple cutoff)

/Water_SWCNT/Harasima_Ewald/

• cylinpress_H_ewald.f90 (main program; local axial pressure using Harasima/Ewald method)
• ewald_mol.f90 (subroutine to evaluate pressure in reciprocal space)
• global.f90 (module containing global data)
• set_ewld.f90 (subroutine to set up Ewald parameters)

1. Set up the system parameters (temperature, potential paramters, profile resolution etc.) at the beginning of the main program.
2. compile the fortran code as usual.