Constraints and Restraints

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    In GROMACS, "constraints" and "restraints" refer to different simulation processes. Constraints are used to fix the length of (a subset of) bonds after the integration of forces. Restraints come in a number of flavours, and involve perturbing the Hamiltonian so that the ensemble it produces fits some preconceived notion. See the GROMACS Manual for more information.

    Page last modified 11:08, 21 Mar 2009 by rossen