Is there any simple way to get the charmm36 type topology and parameter file for ionic liquids(Like BMIMPF6)?

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Satyendra Singh

Yes, you can generate a CHARMM36 type topology and parameter file for ionic liquids like BMIMPF6 using the CHARMM-GUI (CHARMM graphical user interface) webserver. The CHARMM-GUI is a user-friendly web interface that allows non-experts to generate input files for various types of biomolecular simulations, including protein-ligand complexes, membranes, and ionic liquids.

To generate a topology and parameter file for BMIMPF6, you can follow these steps:

Go to the CHARMM-GUI website (http://www.charmm-gui.org/)

Select "Force Field" from the menu on the left-hand side of the screen

Select "Lipid/Ion" from the "Force Field" dropdown menu

Select "ILDP (Improved Lennard-Jones plus Coulombic Potential)" from the "Model" dropdown menu

Select "Imidazolium" as the cation and "PF6" as the anion

Select the desired concentration and box size for the simulation

Click "Generate"

The CHARMM-GUI will then generate a topology and parameter file for BMIMPF6 using the CHARMM36 force field. You can download the files and use them in your simulations.

Morshed Mahmud

Satyendra Singh Thanks a lot! But I think , you are mentioning some other charmm-gui server? because I couldn't find the exact option you told. The force field converter is asking for psf and pdb file. I attached a screenshot for your reference

Kenno Vanommeslaeghe

Spotted the ChatGPT user (apart from the nonexistent CHARMM-GUI workflow, googling "Improved Lennard-Jones plus Coulombic Potential" yields only 1 match: this thread).