The Solution input block.

        This input block defines the information for the output of MR solutions.

        Remember that the following general input commands can also be used in this input block - comment, echo, and title.

DCutoff

DCUT, NMOD

[3, 1]

        This defines the criteria for the packing check by this program. The number of Ca atom pairs from different molecules in the crystal that are located within DCUT Angstroms of each other will be reported by the program. For large structures, NMOD can be set to higher values to select every second, third, or fourth Ca atom only, mostly to speed up the calculation.

        See the dcutoff command in the TF input block for more information about the selection of atoms for this packing check.

ENd

-

[none]

        This terminates the input to this block. The program will write the current MR solution (all models with T flags) to the output file. In addition, a packing check will be done on this solution.

FIle

OUTFIL*80

[soln.pdb]

        This defines the name of the output PDB file that will contain the atomic coordinates of the MR solution.


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