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> Since Frank has cited me, I should say that I believe that > NCS would indeed improve the location of the heavy atoms in > the dual space method, but it is difficult to find a robust > and efficient algorithm to do it. > If the NCS analysis is applied each dual space cycle it could > cost more time than it saves, and the secret of the dual > space method is its computational efficiency. If I find a > good way of course I will put in into shelxd. As far as I could tell, ZO didn't refer to the algorithm itself, but rather to the distribution of heavy atoms in the ASU, namely as layers for high rotational NCS (5-fold for me). Which would do something or other to what reflections make up the used triplets or something -- but I've not got further than that, and it's quite enough vague hand-waving for now. phx
