✍ Scribed by Ching-Lung Lin; Robert H. Wood
No coin nor oath required. For personal study only.
In molecular dynamics (MD) and Monte Carlo (MC) free energy calculations, the choices of the thermodynamic paths from state a to state b affect the accuracy of the result and the efficiency of the programs. Most of the problems occur at the initial stages of growing in a new particle into a solvent. Based on statistical mechanical perturbation theory, an accurate and efficient direct calculation of inserting a small Lennard-Jones particle into solvent is derived. This eliminates the need for calculation of the initial stages of growing in a new particle by MD or MC simulation. Examples are given to show the utility of direct calculation. The recommended procedure is to use direct calculation for a small Lennard-Jones particle and then use MD or MC simulations to calculate the AG of changing the small Lennard-Jones particle into the target molecule.
📜 SIMILAR VOLUMES
The classical and quantum-mechanical free energies of crystalline (fee) argon were determined at two state points by classical and path integral Monte Carlo methods. The quantum corrections to the free energy, energy and pressure so obtained are compared with corrections based on the harmonic approx