-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Hi Tom and chimera users, I'm afraid I wasn't clear. What I would like to have is not all the asym units within a specific radius, but all the symmetry-related molecules (that may come from different asymmetric units and different unit cells) that make contact to a specific selection within a certain distance. Let's say my asymmetric unit contains two molecules A and B. If I am interested in a loop in molecule A, I would like to see the symmetry-related molecules (whether A or B, from any asymmetric unit in the crystal) that are close to this loop _and_ only these ones, i.e. not the whole asymmetric unit to which they belong. To get the positions of these molecules you need to apply both the crystal symmetry operators _and_ the lattice translations. This is what the programs we use to build our models normally do, but I understand that building a model in electronic density is something different from chimera aims. That's why I suggested to put it in the long-term wish-list ;-) Cheers, Miguel Thomas Goddard escribió:
Hi Elaine,
I agree it would be nice to add to Unit Cell. But that is a bigger project.
I do not know how many unit cells Brady wants. It could be a million atoms. The script I sent him only makes one PDB model and moves it around so the script will not run into memory limitations.
Miguel Ortiz-Lombardia sent email replying to the crystal coordinates email (but not to chimera-users, ugh) saying he wants all asym units within a specific radius. A more common need I think is a all asym units that make contact with a specified distance. So much to do and so little time.
Tom
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- -- Miguel Ortiz Lombardía Centro de Investigaciones Oncológicas C/ Melchor Fernández Almagro, 3 28029 Madrid, Spain Tel. +34 912 246 900 Fax. +34 912 246 976 email: molatwork@yahoo.es www: http://www.ysbl.york.ac.uk/~mol/ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Le travail est ce que l'homme a trouvé de mieux pour ne rien faire de sa vie. (Raoul Vaneigem) -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.2.2 (GNU/Linux) iD8DBQFFrd8fF6oOrDvhbQIRAjGgAJ4tbLdax+f3KunzVUvpjguSp8OgXACbBY8f qdpOfQvVELxiL8hw1oOTdy0= =epnT -----END PGP SIGNATURE-----