Hello,

I have a molecular system consisting of the coordinates (.car) and the molecular data file (.mdf) which were saved using the COMPASS forcefield conventions. Now I need the same file and run it using the PCFF forcefield. PCFF uses different descriptions for the atoms (e.g. c2o instead of c2) and I get an error message complaining about unknown atom types when using the PCFF forcefield. Is there a fast and simple way to convert .car and .mdf files from COMPASS to PCFF (if possible without using the graphical user interface of the frontend).

Thanks,
Martin Brodeck