Dear All,
I have to compute the enthalpy and free energy of a water molecules inside a complex system. I computed entropy using 2PT method but i need energy(potential or total) of the molecule to compute other thermodynamic quantities. I don't know how can i extract the total energy and potential energy of single molecule from file.edr. I know it can be done in Lammps using compute "pe" or "pe/atom" but i am looking an equivalent calculation in GROMACS.
Any kind of suggestion which resolve the problem would be appreciated.
Thanks in advance.
Azadeh Kordzadeh
If you add "energygrps= SOL molecules..." in mdp file , could calculate Lennard-Jones and Electrostatic potential for each molecule which you define for "energygrps".
Hope it helps
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