[gmx-users] Complex force field

[Dallas Warren]

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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