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Convergence of Monte Carlo simulations of liquid water in the NPT ensemble

✍ Scribed by William L. Jorgensen

Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
465 KB
Volume
92
Category
Article
ISSN
0009-2614

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✦ Synopsis

Long Monte cylo ~tirr~ils of liqud w;~tcr at ZYC ;Lnd 1 arm hnrc brcn cxrlcd out IO study the conrergcnce chsracteristics of tic calcuhlrons. The rccenrly reported TIPS2 potenti was cmploycd ~7th system WCS oi I25 md 2 16 monomers. The cnthalpy, volume and radnl dlsmbunon fuunchons converge npldly and show httle sue dcpendcnce. Howcvcr. lhc ra3tes of convergence arc much slower ior rhe fluctuation propcrlrcs and are m lhc order' heat capxr~y (Cp) > Isothermal compressiidity (w) % coefficient of thermal expsnuon (a). In fact, the ucuk couphng of Ihe cnthalpy zutd volume& lows only crude cstlmates for a. In addition, Ihe csfimation of sht~st_Ical error bounds for the thermodynamic propertxsis analyzed It is found u131 very long (X00-3500 k) sunulauons are nccdcd to J rcld vshd csurnatcs of the errors ior the cnthalpy, volume and Cp, whllc the errors ior K and (I would stall be eluuve.

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