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Calculation of free energy differences for water from computer simulations

✍ Scribed by F. Sussman; J.M. Goodfellow; P. Barnes; J.L. Finney

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 623 KB
Volume: 113
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)80384-5

No coin nor oath required. For personal study only.

✦ Synopsis

Free cncrpy dUi'ercnccs for \VLLIC~ tit dU%rent tctnprrlrtutca Ittivr! ban cdrulnted i'tonr Mtintc Cat10 conrpulcr ahnQln. tlans um bdtlr tntlo ov~rlep ana untbrelle annip!& tnetlrtulu. IIlr! pmblcnts al'~~lculn11~ preclsc valuca I'mn the tncthbdn arc dtscus5cd. The nlodcla r0r wntcr (ST2, 'PIPS2 nnd IQ) hnvc been U~I! In the cnleulatlanu wl~lrlr hnvd been mmlmred wlrh cxpctiacnul c~tlmtts h rho conlYgur~Umnl the cecrgy. The lnrparlnndc of briny ablo to prcdlcl nccurw menn potcntlni cncrglcs 0s well UB ncwrritc cncrgy dlstrlbutlans Is cinplrnslful.

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