NCS

Ziqian Hua huazq at IRIS.LSC.PKU.EDU.CN
Mon Dec 9 10:50:55 EST 1996


Dear X-plor users,
   I am a new X-plor learner . Now I have some question in molecule refinement .
The molecule that I am refining has low-symmetry , so I want to add ncs-strict
refinement . But I don't know how to get the matrix and translation of ncsrelations
Followed is the matrix and translation of ncsrelations used in ncs_strict.inp:


{* now the ncsrelations - to get the nonbonded terms correct between      *}
{* the protomer that's simulated and symmetry-related protomers.          *}
{* Note: these relationships cannot model certain non-bonded interactions *}
{* where both protomers are related by non-crystallographic symmetry      *}
{* and crystallographic symmetry.                                         *}
   ncsrel
      matrix=     (-1.000000    0.000000    0.000000)
                  ( 0.000000    1.000000    0.000000)
                  ( 0.000000    0.000000   -1.000000)
      translation=( 0.0000    0.0000  140.4900)
   end
{* this is the monomer after symm-op #4 *}
   ncsrel
      matrix=     ( 1.000000    0.000000    0.000000)
                  ( 0.000000   -1.000000    0.000000)
                  ( 0.000000    0.000000   -1.000000)
      translation=( 0.0000    0.0000    0.0000)
   end
{* this is the monomer after NCS relation #7, followed by symm-op #4 *}
   ncsrel
      matrix=     ( 0.620409    0.783927    0.023486)
                  ( 0.783900   -0.620761    0.012492)
                  ( 0.024372    0.010660   -0.999646)
      translation=(-16.4055   34.3368    0.9509)
   end
{* check everything *}
   ?
end

The xplor program I used is X-PLOR 3.1 and X-PLOR 3.8.

 Any advice is welcome ,Thanks a lot .
 


  Xuel






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