On Wed, Aug 10, 2011, zhouhaibin2008.ok wrote:
> 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 ?
Yes.
> 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 ?
The pres0 value is a "target" average pressure. You want to look at the
fluctuations in pressure, when you get from the PRESS values in the output.
Note that these are difficult quantities to converge, and the results will
depend on what thermostat or barostat (if any) you used.
...good luck....dac
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Received on Fri Aug 12 2011 - 07:00:03 PDT
