Pinned Repositories
DiffusionFusion
Calculate position-dependent diffusivity functions from trajectory data (usually from molecular dynamics). The approach is described in http://doi.org/10.1021/ct300867e . The fractional Smoluchowski model is described in http://doi.org/10.1038/srep35913 .
AlchemyWorkshop
colvars
Collective variables module for molecular simulation and analysis programs
webdynamica
WebDynamica, a browser-based interactive molecular dynamics program using WebGL
yank
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
colvars
Collective variables library for molecular simulation and analysis programs
yank
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
jeffcomer's Repositories
jeffcomer/webdynamica
WebDynamica, a browser-based interactive molecular dynamics program using WebGL
jeffcomer/AlchemyWorkshop
jeffcomer/DiffusionFusion
Calculate position-dependent diffusivity functions from trajectory data (usually from molecular dynamics). The approach is described in http://doi.org/10.1021/ct300867e . The fractional Smoluchowski model is described in http://doi.org/10.1038/srep35913 .
jeffcomer/yank
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
jeffcomer/colvars
Collective variables module for molecular simulation and analysis programs