[gmx-users] How DispCorr influsnces pressure
Dr. Vitaly V. Chaban
vvchaban at gmail.com
Fri Nov 18 19:52:24 CET 2011
Could anybody comment about why "DispCorr=EnerPres" influences
pressure so drastically? For certain system of liquid/vapor interface,
we get P_zz (perpendicular to the interface) = -7 (with correction)
and +4 without correction. The statistics is a few nanoseconds, so
this cannot be just a result of large fluctuations.
Thanks in advance.
Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
Univ. Rochester, Rochester, New York 14627-0216
THE UNITED STATES OF AMERICA
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