Artifacts or not

by tzvicky

Fan and Gao in a paper published few months ago in JPC B discuss long-range effects of the presence of hydrophobic walls on water in molecular dynamics simulations (J. Phys. Chem. B 2010, 114, 4246). Unusual correlations on the length-scales up to 80 nm were found. Interestingly, near hydrophobic walls water seems to be more ‘liquid-like’ than in the bulk. Correlations are observed in the 100 ns-time scale. These effects are similar for the three force-fields: SPC/E, TIP4P/ew, TIP5P. In my opinion, some computational artifacts are involved and I am looking forward for first discussions with the Fan&Gao’s work.

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