A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
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Updated
Apr 26, 2024 - Python
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)
A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
OpenMM plugin to implement single-decoupling method in alchemical free energy calculations
Example of the use of the single-decoupling method setup workflow
A repository for the development of data analysis tools for expanded ensemble (EXE) simulations
A repository for the test systems for the development of alchemical metadynamics
Maximum likelihood estimation with TensorFlow of the parameters of an analytical model of alchemical molecular binding
Binding affinity calculator on Radical
Input files for self-rbfe
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