Robust and accurate method for free-energy calculation of charged molecular systems
β Scribed by Anwar, Jamshed; Heyes, David M.
- Book ID
- 111980282
- Publisher
- American Institute of Physics
- Year
- 2005
- Tongue
- English
- Weight
- 479 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0021-9606
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π SIMILAR VOLUMES
A previously developed method for calculating atomic charge in neutral molecules is modified so as to account for charged molecular species. The method is based on the orbital electronegativity (EN) concept and utilizes an EN equalization principal. Since only one linear equation is required per bon
## 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
## Abstract Using the path integral formalism or the FeynmanβHibbs approach, various expressions for the free energy of quantization for a molecular system in the condensed phase can be derived. These lead to alternative methods to directly compute quantization free energies from molecular dynamics