Gromacs

Multiple Topology Entries

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    In some situations it may be required to produce a more complex bond term than the standard form provided. This can be achieved by combining multiple terms, which then add up to the final bonding term required.

    The topology file entries within the [ bonds ], [ pairs ], [ angles ] and [ dihedrals ] sections are all additive, with additional entry combined / added to the previous one.

    This can be of use, for example, when a dihedral potential function follows the Ryckaert-Bellemans function but has additional terms present to the standard n=5 in GROMACS.

    Page last modified 10:48, 10 Oct 2009 by JLemkul?