[gmx-users] Complex force field

Dallas Warren dallas.warren at monash.edu
Fri Oct 12 02:22:36 CEST 2018

To make that decision you need to check the papers detailing each of
the FFs to see if it is appropriate, and what others in the field /
literature are using.

You can find a quick summary of those FFs, and links to the papers
detailing them at https://en.wikipedia.org/wiki/GROMOS#Parameter_sets

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
When the only tool you own is a hammer, every problem begins to resemble a nail.

On Fri, 12 Oct 2018 at 01:48, Gonzalez Fernandez, Cristina
<cristina.gonzalezfdez at unican.es> wrote:
> 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,
> C.
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