Errors in free-energy perturbation calculations due to neglecting the conformational variation of atomic charges

Christopher A. Reynolds, Jonathan W. Essex, W. Graham Richards

Research output: Contribution to journalArticle

37 Citations (Scopus)

Abstract

There is much concern about the accuracy of free-energy perturbation calculations. Here we have investigated the problem of ignoring the conformational variation of atomic charges by calculating the difference in the free energy of hydration between ethanol and propanol and comparing the results obtained for conformationally transferable charges with those obtained using conventional atomic charges and experiment. The results show that the common practice of ignoring the conformational variation of atomic charges may lead to serious errors which can dominate over all other errors.

Original languageEnglish
Pages (from-to)257-260
Number of pages4
JournalChemical Physics Letters
Volume199
Issue number3-4
DOIs
Publication statusPublished - 6 Nov 1992
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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