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. Stephane-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
