[gmx-users] Complex force field

Gonzalez Fernandez, Cristina cristina.gonzalezfdez at unican.es
Thu Oct 11 16:48:13 CEST 2018

Dear Gromacs users,

I want to estimate the free energy of interaction of a protein-ligand complex by using the Linear Interaction Energy method. For the free lipid simulation, I have used de GROMO96 force field. I know that for the complex I have to used the same force field. With the pdb2gmx module I have checked the force fields that are available and some of the are based on GROMOS 96: 43a1, 43a2, 45a3, 53a5, 53a6,54a7. Since all of them are based on GROMOS96, could I use any of them for simulating of the complex?

Thank you in advance,

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