Classical models

For your convenience we provide zip files containing input files per force field and software package below. Note that we have only tested the GROMACS input files. You will find literature references inside the archives. Note that very small differences between charges in the GAFF and GROMACS fiels may occur because the charges as generated by the Antechamber suite did not add up to zero, whereas this is needed in GROMACS.

Force fieldSoftware
CGenFFGROMACS
CGenFFCHARMM
GAFFGROMACS
GAFFAMBER
OPLSGROMACS

Below you can download the molecular dynamics parameter (MDP) files used in producing liquid results presented on this website.


Polarizable models

Here we make available force field models including polarization that have been tested in GROMACS and results of which have been published. You will find literature references inside the archives.