OpenChemLib JS
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    Interface ForceFieldMinimiseOptions

    interface ForceFieldMinimiseOptions {
        funcTol?: number;
        gradTol?: number;
        maxIts?: number;
    }
    Index

    Properties

    funcTol?: number

    The energy tolerance. Default: 1e-6.

    gradTol?: number

    The gradient tolerance. Default: 1e-4.

    maxIts?: number

    The maximum number of iterations to run for. Default: 4000.