Assessing the efficiency of free energy calculation methods
β Scribed by Rodriguez-Gomez, David; Darve, Eric; Pohorille, Andrew
- Book ID
- 118119150
- Publisher
- American Institute of Physics
- Year
- 2004
- Tongue
- English
- Weight
- 457 KB
- Volume
- 120
- Category
- Article
- ISSN
- 0021-9606
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π SIMILAR VOLUMES
A challenge in free energy calculation for complex molecular systems by computer simulation is to obtain a reliable estimate within feasible computational time. In this study, we suggest an answer to this challenge by exploring a simple method, overlap sampling (OS), for producing reliable free-ener
## Abstract An efficient free energy (FE) calculation of a water molecule to go across lipid membranes is presented. Both overlapping distribution and cavity insertion Widom methods are complementarily used. The former is useful for a dense region where water molecules are found, i.e., from the int