Themis is a statistical mechanics software designed to obtain the association thermodynamics of two structures (ions, molecules, crystals, nanoparticles, etc). It generates a configurational partition function by systematically sampling the phase space using discrete grids to perform translations and rotations of one structure around another. Interaction energy for each microstate can be obtained by one of the potentials implemented or by using external softwares.
Themis is a free software written in Fortran 2003 language, being available at https://github.com/colombarifm/themis under the GPLv3+ License. It runs under Linux environment with gfortran/gcc 5.4+ compilers.
Since it was written in modules, new potential functions and analysis routines can be easily implemented.
- CENTER_OF_MASS program to calculate the center of mass of molecular structures
- SAS_GRID program to generate the solvent accessible surface translation grid for molecular structures