The Write Conformations Degree of Freedom writes the coordinates of all atoms constructed in the degrees of freedom which precede this command. See Conformation File, for a description of the output file format. Note that the last energy evaluation done by either the EVL degree of freedom (see Evl Degree of Freedom), or the read best degree of freedom (see Read Best Degree of Freedom), is written with the conformation.
The CUNIT operand specifies the Fortran unit number where the file is to be written. Note that this file must be opened UNFORMATTED.
The MAXCONF option can be used to truncate the search. Once MAXCONF conformations have been written to the file, the search is stopped.
The REF COMP option directs the program to write the coordinates in the comparison coordinate set. See Coordinate Manipulations, for more information.
The three cutoff options; CUT, MINCUT MAXCUT; are used to limit the number of conformations written to the file. If neither option is specified, then all conformations are written to the output file. If CUT is set, then only those conformations whose last evaluation was less than or equal to CUT will be written. If MINCUT is set, then only those conformations whose last evaluation is within MINCUT of the lowest evaluation seen so far will be written. If MAXCUT is set, then only those conformations whose last evaluation is within MAXCUT of the highest evaluation seen so far will be written. These last two tests are an incomplete, but hopefully useful way of limiting the output of CONGEN to conformations within the cutoffs of the extreme energy conformation. If multiple options are specified, then the conformation is written if any test is satisfied.
The FILTER option is used in conjunction with cutoff options to stop conformers for being passed down to succeeding degrees of freedom. When the FILTER option is absent, then all conformers pass to succeeding levels. When the FILTER option is present, then only those conformers which are printed are passed to the next degree of freedom.