[gmx-users] Energy calculations

Gonzalez Fernandez, Cristina cristina.gonzalezfdez at unican.es
Tue Oct 2 16:57:04 CEST 2018

Dear Gromacs users,

I want to determine the electrostatic and van der waals interaction energies of a solute with water. For that purpose, should I create two groups (solute and water) with the gmx make_ndx command or is there another option to calculate these interaction energies?

Thank you in advance,


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