Gromacs

Adding a Residue to a Force Field

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    Version as of 11:18, 23 Oct 2020

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    If you have the need to introduce a new residue into an existing force field, there are several files you will need to modify.  Follow these steps:

    1. Add the residue in the .rtp file for your chosen force field.
    2. If you need hydrogens to be added to your residue, create an entry in the relevant .hdb file.
    3. If you are introducing new atom types, add them to the atomtypes.atp and ffnonbonded.itp files.
    4. If you require any new bonded types, add them to ffbonded.itp.
    5. Add your residue to residuetypes.dat with the appropriate specification (Protein, DNA, Ion, etc).
    6. If the residue involves special connectivity to other residues, update specbond.dat.
    Page last modified 15:27, 12 Jan 2011 by JLemkul?