Increasing the efficiency of Monte Carlo simulation with sampling from an approximate potential
โ Scribed by Bandyopadhyay, Pradipta
- Book ID
- 122799871
- Publisher
- Elsevier Science
- Year
- 2013
- Tongue
- English
- Weight
- 527 KB
- Volume
- 556
- Category
- Article
- ISSN
- 0009-2614
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Intermolecular potential functions have been developed for use in computer simulations of alkyl ethers. The simple OPLS model was adopted and parameterized to yield good descriptions of bimolecular and ion-molecule complexes as well as to reproduce experimental thermodynamic properties of liquid eth
Intermolecular potential functions have been developed for use in computer simulations of substituted benzenes. Previously reported optimized potentials for liquid simulations (OPLS) for benzene and organic functional groups were merged and tested by computing free energies of hydration for toluene,