[gmx-users] Calculation of the isothermal compressibility with g_energy for a box with different components.

ABEL Stephane 175950 Stephane.ABEL at cea.fr
Thu Sep 22 10:42:07 CEST 2011

Hi GMXusers,

I know that the g_energy can be used to compute/estimate the adiabatic and isothermal compressibility values of the simulation box when the TEMP, volume and nmol values are given. nmol can be easily given for a pure solvent but when I have a two (or more) different species in the my system how to choose the nmol value to obtain the compressibility of the system. 

I know that I can also manually obtained the isothermal compressibility value at T manually from the simulation box volume  but i would like to use g_energy to verify my results

Thanks in advance for your help.


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