[gmx-users] Determine electrostatic and van der waals energies

Gonzalez Fernandez, Cristina cristina.gonzalezfdez at unican.es
Wed Jul 18 16:59:55 CEST 2018

Dear Gromacs users,

I have performed a NPT simulation and I would want to determine the electrostatic and van der Waals energies for the system in order to compare with reference values. I have used g_energy, but the options it offers are:

[cid:image002.jpg at 01D41EB8.BC55C3A0]
I have revised the manual but I have not found what option determines the van der waals and the electrostatic energies. I have tried Coulomb-14 and LJ-14, but the values I obtain differ significantly from the reference values.

Could anyone help me?

Thanks in advance,

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