How to add constrains to FlexPepDocking?

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    • #932

        Everyone, I want to fix the position of the unrecognized SEP(phospho-Serine) in my peptide and use BindingSite Or Constant Or Coordinate constrains in the constrain site. Could anyone here show me an example of how to write such a constrain file?
        There are some examples in “” but the restrains I need seems much difficult than the examples there.

        Thanks and Regards,
        Yuan SHANG

      • #5700

          You probably want to fix your SEP with respect to other atoms it is docked against, correct? If so, then the easy thing to do is generate pairwise distances between the SEP atom(s) of interest, and the atoms that those atoms contact. Then just make a list of AtomPair constraints as the documentation you’ve already read suggests.

          If that’s not what you wanted to do, can you describe it more specifically?

        • #5704

            Thanks for the kind suggestions.This is exactly what I want.
            I will try use SEP in my docking process although the program does not recognize it. And add restrains of between SEP atoms and the near by residues to avoid disruption of the peptide backbone. Hopefully it will work.

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