Generate Martini polyelectrolyte topology files for use with Gromacs
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LICENSE
README.md
compile.sh
martini_v2.2P_PS_corr.itp
topgen-martini-pdadma.cpp
topgen-martini-pss.cpp

README.md

martini-polyelectrolytes

Generate Martini polyelectrolyte topology files for use with Gromacs.

Background information on the models can be found in J. Chem. Phys. 143, 243151 (2015). Please cite this article if you use the Martini polyelectrolyte models in a publication.

Usage:

  • Run ./compile.sh (make sure it is executable)
  • You get two binary files: topgen-martini-pdadma, topgen-martini-pss
  • Run the binary files providing the number of monomers and the name of the .itp file to be created, e.g:
   ./topgen-martini-pdadma 30 pdadma.itp 
   ./topgen-martini-pss 30 pss.itp
  • Coordinates can be created from those topologies with molmaker.py by Manuel Melo (available at the Martini homepage).

  • Instead of the standard Martini itp file, please include the Martini .itp file martini_v2.2P_PS_corr.itp provided here to your Gromacs topology.

Requirements:

  • Linux
  • g++