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Search results for python alchemical free energy calculations
alchemical-free-energy-calculations
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5 search results found
Openmmtools
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214
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Yank
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150
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Ligpargen
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22
Himap
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9
High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)
Remd_analysis
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6
A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
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