Hi, Le 08/04/2011 16:18, n...@susu.ac.ru a écrit :
> I used both matrixes (the first and the second) in my calculations. More > acceptable result was obtained using the first; however, the obtained > structure has changes in interatomic distances (see it in the attached > files). > > Also, I tried to use the matrix, kindly provided by Vincent. I think it is > similar to ones used previously, except that the reciprocal lattice is > used. (However, it can be easily expressed through the parameters of the > direct lattice.) Obtained data are very similar (but not identical) to > those obtained using the first matrix. Thanks a lot for the detailed answer and the files - indeed there's a quite strange discrepancy in just the y coordinate. I'll look into this more closely. Incidentally, I just found a note in the cctbx documentation: http://cctbx.sourceforge.net/current/c_plus_plus/classcctbx_1_1uctbx_1_1unit__cell.html#_details So apparently the "PDB convention" corresponds to the 2nd IT matrix (and cctbx can be trusted about this). ... Now I have to figure out where this discrepancy comes from. Vincent ------------------------------------------------------------------------------ Xperia(TM) PLAY It's a major breakthrough. An authentic gaming smartphone on the nation's most reliable network. And it wants your games. http://p.sf.net/sfu/verizon-sfdev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
