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    CHARMM (Chemistry at HARvard Macromolecular Mechanics) is a both a set of forcefields and a software package for molecular dynamics simulations and analysis. Includes united atom (CHARMM19) and all atom (CHARMM22, CHARMM27, CHARMM36) force fields.  The CHARMM27 force field has been ported to GROMACS and is officially supported as of version 4.5.  CHARMM36 force field files can be obtained from the MacKerell lab website, which regularly produces up-to-date CHARMM force field files in GROMACS format.


    Anyone using very old versions of GROMACS may find this script useful:

    • CHARMM to GROMACS - perl scripts intended to facilitate calculations using GROMACS programs and CHARMM forcefields (needed for GROMACS versions < 4.5).
    Page last modified 12:37, 14 May 2014 by JLemkul?