CHARMM Drude Force Field Files

This page includes the force field topology and parameter files for the polarizable force field based on the classical Drude oscillator model. The force field is actively undergoing development such that extensions as well as updates of the force field should be anticipated.

Utilities to convert CHARMM additive RTF and coordinate (pdb or crd format) files into Drude format files along with input files for MD simulations using CHARMM or NAMD are available in the Drude Prepper module that is part of the CHARMM-GUI.


Files for CHARMM/NAMD

Note that the format of the files is as CHARMM stream files (ie. toppar stream file) with each stream file containing both the RTF and parameter information for the specific classes of molecules. In all cases the master toppar file, that also contains the current protein Drude polarizable model, must be streamed first.

Current release:

drude_toppar_2015_7.tgz

Previous releases of the Drude Force Field (not recommended):

drude_toppar_oct13.tgz


Files for GROMACS

Please see details in our recent publication regarding the implementation of the Drude force field and extended Lagrangian dynamics in GROMACS. At this time, only the NVT ensemble with the md-vv integrator is supported with the extended Lagrangian, but the SCF regime supports NVT and NPT with any integrator. NBTHOLE is not yet implemented, so divalent ions are not present in this version of the force field files. Implementation of these features will be completed in the near future. The current tarball is only compatible with the latest version of the Drude code (see below) as it requires changes to the RTP format. The tarball was updated on 9/16/2016.

drude-2013b_16sep2016.tgz

Click here for a pre-equilibrated box of SWM4-NDP water. Please note that the GROMACS implementation requires a different atom order for SWM4-NDP in order to use the SETTLE algorithm for constraints. Files prepared with CHARMM will not work.

Example input files (.mdp) for GROMACS are provided in the supporting information of the paper.

The implementation of the Drude model in GROMACS is not yet integrated into a released version, but can be accessed from the git repository via:

    git clone git://git.gromacs.org/gromacs.git
    cd gromacs
    git checkout drude
    

Compile and install as you would any other (post-5.0) GROMACS version.



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