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About Free Energy Calculation With GROMACS: Hands-On Tutorial
The document provides background on calculating the free energy of solvation of ethanol using GROMACS. It discusses calculating free energy differences using free energy perturbation methods like the Bennett Acceptance Ratio (BAR) method. The tutorial prepares an ethanol molecule solvated in water and equilibrates the system. It will calculate the free energy of solvation by running simulations at different coupling parameters (λ values) between the ethanol molecule and water and using BAR to combine the results.
Detailed Information
| Author: | ['rammhto'] |
|---|---|
| Publication Year: | 2019 |
| Pages: | 11 |
| Language: | English |
| Format: | |
| Price: | FREE |
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