Gromacs

Position Restraints Development

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    • Implement new position restraints that restrain particles with respect to the center of mass of a group (e.g. for cluster simulations).
    • Position restraints with a flat-bottomed potential (like distance restaints). It may be useful to implement the flat-bottomed potential such that it can be applied only in the xy-plane (to generate a cylindrical constraint). Check the discussions of this site for further suggestions.
    • A scaling constant in the mdp file that is multiplied with PosRe forces and energies. In this manner one can turn PosRe on and off without modifying the topology.
    Page last modified 08:28, 19 Mar 2009 by rossen