Opened refTable

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 files may occur because the charges as generated by the Antechamber suite did not add up to zero, whereas this is needed in GROMACS. In the table below V means Vapour and L Liquid. Note that not all compounds are treated in the papers, please check the respective references and their supporting information.

Force fieldSoftware# CompoundsStateReference
GAFF-ESP-2012GROMACS206V,LCaleman2012a
GAFF-ESP-2012AMBER201VCaleman2012
OPLSGROMACS181V,LCaleman2012a
CGenFFGROMACS142V,LFischer2015a
CGenFFCHARMM61VFischer2015a
CGenFF-2018GROMACS1914VSpoel2018a
GAFF-BCC-2018GROMACS2202VSpoel2018a
GAFF-ESP-2018GROMACS2377VSpoel2018a
q4md-CD α-, β- and γ-cyclodextrinGROMACS3VZhang2012b
CGenFF with linear moietiesGROMACS16V,LSpoel2020a

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.


References