Pinned Repositories
rocs_restraints
autodE
automated reaction profile generation
mpiplus
Utilities to run on MPI.
openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
ufedmm
Unified Free Energy Dynamics (UFED) simulations with OpenMM
yank
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
femto
A comprehensive toolkit for predicting free energies
asilveirastx's Repositories
asilveirastx/rocs_restraints
asilveirastx/autodE
automated reaction profile generation
asilveirastx/mpiplus
Utilities to run on MPI.
asilveirastx/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
asilveirastx/ufedmm
Unified Free Energy Dynamics (UFED) simulations with OpenMM
asilveirastx/yank
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.