Hi all,
I have simulated 612 TIP3P water models using periodic boundaries with cut=10.0 .I want to calculate some thermodynamics properties of TIP3P water model . One of these properties is isothermal compressibility and the formula I used is (<V*V>-<V><V>)/(<T><V>K) . The question is if it is right that I directly using VOLUME value in the MD output file for V and TEMP value for T without any modification ? And to calculate other properties like enthalpy I must use press, the question is if I should use the PRESS value in the MD output file or the pres0 value that I have set in the MD input file ?
Thanks in advance !
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Received on Wed Aug 10 2011 - 08:30:02 PDT
