Pinned Repositories
AGBNP3
The AGBNP3 implicit solvent model
AsyncRE
Asynchronous Replica Exchange Framework for Heterogeneous Computing and BOINC grids
bedam_workflow
A python workflow to set up BEDAM binding free energy calculations
gaussvol
A recursive implementation of Gaussian Molecular Volume algorithm
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
AToM-OpenMM
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
femodel-tf-optimizer
Maximum likelihood estimation with TensorFlow of the parameters of an analytical model of alchemical molecular binding
openmm_agbnp_plugin
An OpenMM plugin implementing the AGBNP implicit solvent model
openmm_sdm_workflow
Example of the use of the single-decoupling method setup workflow
openmm_sdm_plugin
OpenMM plugin to implement single-decoupling method in alchemical free energy calculations
egallicc's Repositories
egallicc/bedam_workflow
A python workflow to set up BEDAM binding free energy calculations
egallicc/gaussvol
A recursive implementation of Gaussian Molecular Volume algorithm
egallicc/AGBNP3
The AGBNP3 implicit solvent model
egallicc/AsyncRE
Asynchronous Replica Exchange Framework for Heterogeneous Computing and BOINC grids
egallicc/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
egallicc/openmm_agbnp3_plugin
A plugin to add AGBNP3 to OpenMM
egallicc/openmm_gaussvol_plugin
A plugin to add Gaussian surface area model to OpenMM
egallicc/tubulin-Bejcek-et-al-2023