Pinned Repositories
colvars
Collective variables library for molecular simulation and analysis programs
alchemify
An X-PLOR PSF post-processor for alchemical free energy calculations in NAMD
clustering
VMD plugin to calculate and visualize clusters of conformations for a trajectory
Methods-for-enhanced-sampling-and-free-energy-calculations
Enhanced sampling methods for molecular dynamics simulations
NAMD_regtests
A set of regression tests for NAMD
parseFEP
A development branch of the VMD plugin to analyze NAMD's free energy calculations
qwrap
Fast PBC wrapping and unwrapping for VMD
SAFEP_tutorial
A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD
vecexpr
Vector-based pocket calculator for Tcl.
vmd-scripts
Collected VMD scripts for trajectory manipulation and analysis
jhenin's Repositories
jhenin/Methods-for-enhanced-sampling-and-free-energy-calculations
Enhanced sampling methods for molecular dynamics simulations
jhenin/qwrap
Fast PBC wrapping and unwrapping for VMD
jhenin/SAFEP_tutorial
A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD
jhenin/parseFEP
A development branch of the VMD plugin to analyze NAMD's free energy calculations
jhenin/vmd-scripts
Collected VMD scripts for trajectory manipulation and analysis
jhenin/clustering
VMD plugin to calculate and visualize clusters of conformations for a trajectory
jhenin/alchemify
An X-PLOR PSF post-processor for alchemical free energy calculations in NAMD
jhenin/alchemlyb
the simple alchemistry library
jhenin/alchemtest
the simple alchemistry test set
jhenin/NAMD_regtests
A set of regression tests for NAMD
jhenin/vecexpr
Vector-based pocket calculator for Tcl.
jhenin/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
jhenin/pyOptLE
High-performance python implementation of optLE
jhenin/screentunes
Play tones through an LCD monitor from a web page using an electronics quirk in some displays.
jhenin/spiff
A diff tool that highlights changes at the token (rather than line) level