Research:GK FEP BAR: Revision history

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21 April 2025

  • curprev 23:2923:29, 21 April 2025 Eew947 talk contribs 2,258 bytes +2,258 Created page with "= Simulation process and the parameters = The execuable for GK/Bar simulaton is located at: /users/jzhen/tinker5.1-gk-param/source4/ With RESPA multi-step implement (from Tinker6): /users/jzhen/tinker5.1-gk-param/source4-respa/ Relative binding free energy calculation: two states bound state: protein-ligand in GK solvent free state: ligand only in GK solvent In each state, we scale ele first, and then vdW. A example of prameter and key file can be seen at: /users/..."
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