𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A new Monte Carlo method for estimating free energy and chemical potential

✍ Scribed by Kyu-Kwang Han

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
422 KB
Volume
165
Category
Article
ISSN
0375-9601

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

A scalable parallel Monte Carlo method f
A scalable parallel Monte Carlo method for free energy simulations of molecular systems
✍ Malek O. Khan; Gareth Kennedy; Derek Y. C. Chan πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 234 KB

## Abstract We present a method of parallelizing flat histogram Monte Carlo simulations, which give the free energy of a molecular system as an output. In the serial version, a constant probability distribution, as a function of any system parameter, is calculated by updating an external potential

A new hybrid Monte Carlo algorithm for p
A new hybrid Monte Carlo algorithm for protein potential function test and structure refinement
✍ Hongyu Zhang πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 247 KB πŸ‘ 1 views

A new Hybrid Monte Carlo (HMC) algorithm has been developed to test protein potential functions and, ultimately, refine protein structures. The main principle of this algorithm is, in each cycle, a new trial conformation is generated by carrying out a short period of molecular dynamics (MD) iteratio

Free energy calculation methods: A theor
Free energy calculation methods: A theoretical and empirical comparison of numerical errors and a new method qualitative estimates of free energy changes
✍ Radmer, Randall J.; Kollman, Peter A. πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 228 KB πŸ‘ 2 views

We present a comparison of four free energy calculation methods: Ε½ . Ε½ . thermodynamic integration TI ; traditional free energy perturbation FEP ; Ε½ . Bennett's acceptance ratio method IPS ; and a method that is related to an Ε½ . implementation of the WHAM method CRS . The theoretical bases of the

A new H3 potential energy surface and it
A new H3 potential energy surface and its implications for chemical reaction
✍ Albert C. Yates; William A. Lester Jr πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 540 KB

A new H3 potential energy hypersurface for arbitrary nuclear arrangements is generated fmm Liu's very accurate (eO.3 kcai/mole error) collinear ab initio calculation and compared with other general geometry surfaces. Preliminary classical trajectory calculations on the new hypersurface are presented