deGrootLab

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1. pmx pmxPublic

   Forked from dseeliger/pmx

   Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

   Python 182 59

2. GrandFEP GrandFEPPublic

   Alchemical Free Energy Calculations with Grand Canonical Ensemble

   Python 19 1

3. abs_dG_paper_ChemScience2021 abs_dG_paper_ChemScience2021Public

   structures and data for https://doi.org/10.1039/D1SC03472C

   C++ 10 3

4. rel_ddG_MerckDataSet_JCIM rel_ddG_MerckDataSet_JCIMPublic

   Relative free energy calculation data for the Merck protein-ligand set

   8 1

5. icolos_pmx_paper_2022 icolos_pmx_paper_2022Public

   7 2

6. Charge_Scaling_in_Potassium_Channel_Simulations_paper Charge_Scaling_in_Potassium_Channel_Simulations_paperPublic

   Force field and structure file used in Charge Scaling in Potassium Channel Simulations: Conductance, Ion Occupancy, Voltage Response, and Selectivity

   Jupyter Notebook 6 1