Pinned Repositories
apartment_scraper
assorted_scripts
An assortment of shell scripts
game_graph
z_infrared
Calculates uncoupled infrared spectra of aqueous solutions according to the work of the Skinner group.
z_inst_surf
Calculation of instantaneous liquid interfaces based on the work of Willard and Chandler (J. Phys. Chem. B, 2010, 114 (5), pp 1954–1958)
z_msd
Calculates mean-squared displacement and diffusion coefficients from molecular dynamics simulations.
z_pmf
Calculation of potential of mean force (PMF) from umbrella sampling simulations using the weighted histogram analysis method (WHAM)
z_rdf
Calculates radial distribution functions (including various weighted variations) from molecular dynamics simulation data.
z_sfg
Calculates the sum-frequency generation (SFG) spectra of aqueous solutions according to the work of Skinner et al.
z_tetra
Calculates the tetrahedral order parameter from molecular dynamics simulation data
thekannman's Repositories
thekannman/z_pmf
Calculation of potential of mean force (PMF) from umbrella sampling simulations using the weighted histogram analysis method (WHAM)
thekannman/z_replace_gro
A simple program to replace molecules in a GROMACS .gro file.