| 摘要 |
A method to calculate free energies in molecular simulations is described. The coordinates of the molecules (and possibly the atoms) and the interactions are usually given as an input or auto-generated. The free energy difference/s between the original system/s and the system/s with possibly some of the energy terms partly or fully relaxed is calculated by simulating intermediate systems that interpolate between them. The free energy associated with the atoms in which the coupling energy terms are usually totally relaxed, in one possible context will cancel out and in another possible context will be directly calculated. These free energy values can be used to calculate free energies or relative free energies of processes such as (but not limited to) solvation, binding and chemical reactions or free energy difference between states and more. |
