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Constraint generator

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Constraint generator


Question on using HydrogenBondConstraintGenerator


The score function I am using is ref2015.wts. It is said that to apply constraint properly, the scorefunction being used needs to have a non-zero weight for the appropriate constraint score term. Does that mean I need to add coorndinate_constraint, atom_pair_constraint or/and angel_constraint into ref2015?


If I want to apply for constraint while docking, but want the original score (without constraint) to be displayed. Do I set mover like this?


<Add mover="add_csts" />
    docking mover here
<Add mover="rm_csts" />

<Add mover="add_scores"/>



Post Situation: 
Wed, 2020-06-17 20:14

Also, can I use HydrogenBondConstraintGenerator to generate H bonds constraint between ligand (for example FMN) and amino acid residue? 




Wed, 2020-06-17 20:35