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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