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    To rmoretti:

    I really appreciated you could share your experience with me, and I will try both of them to see which one is better for my case.

    But before that, may I ask several questions? Thanks.

    1)how could you determine the weight and ensure it could match your model?

    2) Starting from lines 246, in file, it wrote:

    for ( Size ii = 1; ii <= pose.total_residue(); ++ii ) {
    // Do not compute energy for virtual residues.
    if ( pose.residue(ii).aa() == core::chemical::aa_vrt) continue;
    //iwd Temporary hack: also skip ligand residues
    //if ( !pose.residue(ii).is_polymer() )
    // continue;

    // something of a hack: create a residue set, put inside it a single residue,
    // and then use the existing trie creation code — single residue tries are
    // constructed with the same logic as are multiple-residue tries.
    So has the energy calculation for virtual residues been exepmted from hackelec yet ? (ligand residues ?)I am not sure, just to inquire.
    And also, in order to activate it to consider my Ca, whether

    `//if ( !pose.residue(ii).is_polymer() )
    // continue;`

    should be also comment on ?

    Thanks very much!!