[gmx-users] Calculation of Cp
lumngwegia at gmail.com
Mon Jan 4 19:46:31 CET 2010
I have been struggling with this for over a month now and I have still
not been able to figure out how to calculate
the Cp of my system of 2000 molecules of water on which I did an NPT
simulation. The g_energy command of my system gives a wrong Cv (~12.4749
J/mol.K), which therefore cannot be used to calculate the correct Cp.
Can someone explain to me or give me hints on how to calculate the Cp of
an NPT simulation of TIP3P water, please?
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