[gmx-users] Water organic solvents mixtures: Which force field to use and best practice to derive parameters

[Ebert Maximilian]

Hi there,

I am about to setup a water:organic solvent mixture with a protein. I found many organic molecules on http://virtualchemistry.org with definitions for the OPLS FF. However, some are missing so I would need to derive the parameters myself. Before going into more details I was wondering if OPLS is to be preferred if organic solvent is present or can AMBER also be used? It seems that using ACPYPE with AMBER is much more accessible than using any other method to derive the parameters for organic molecules.

Thanks for your advice.