[gmx-users] Free energy

m g dr_m_ganj at yahoo.com
Mon Aug 5 15:15:15 CEST 2019

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Dear Justin,I studied your tutorial entitle "Free Energy Calculations: Methane in Water", Is it based on Thermodynamic integration (TI) methods? I want to know how to calculated free energy based on perturbation theory? I have a drug with a carrier at water medium and I want to calculate free energy but I don't know which kinds of these methods must be used??Thanks,Ganj

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