[gmx-users] Cohesive Energy Density (CED) Calculation in Gromacs simulations

ZUO Taisen zuots at ihep.ac.cn
Wed Mar 1 07:30:39 CET 2017

Hi guys:

     Recently, I'm simulation a protein in the mixture of water and ethanol. And I want to know the interaction energy among the three items and also the Cohesive Energy Density of the whole system. 

     In order to calculate the cohesive energy I only added up LJ (SR)  Disper. corr.   Coulomb (SR) and  Coul. recip. from the log file of Gromacs. But someone pointed out that Disper. corr.and Coul. recip.are correction of cutoff of the nonbonded interaction namely LJ and Coulomb interaction.It also contain the energy inside the molecules namely long range correction of LJ-14 and Coulomb-14。I don't know whether he is correct or not, but I can never find anywhere a lenthy description of the Disper. corr.and Coul. recip. in the manual of Gromacs.

     Could soneone explain the meaning of Disper. corr.and Coul. recip. and offer me the methods of calculating the correct CED of the system and individual interaction energy like Protein-SOL and SOL-SOL?

Taisen Zuo

China Spallation Neutron Source,Institute of High Energy Physics, Chinese Academy of Science
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