subroutine char SEGM_FROM char SEGM_TO char ATOMS real CUT_OFF char METHOD ! if you provide your own pair list - simply comment out all ! the other two pair lists options ! pair list created with distance checks if ( METHOD .eq. "CALC" ) then calc pair ( init sele segm name SEGM_FROM .a atom name ATOMS end \ sele segm name SEGM_TO .a atom name ATOMS end range 0. CUT_OFF ) show pair end_if ! pairs by sequence checks if ( METHOD .eq. "MATCH" ) then make pair init sele segm name SEGM_FROM .a atom name ATOMS end \ sele segm name SEGM_TO .a atom name ATOMS end sequen ! name_match show pair end_if ! The first fitting rms coor all eigen pair rota atom sele segm name SEGM_FROM end rms tran atom sele segm name SEGM_FROM end rms if ( METHOD .eq. "USE" ) return echo " REF ITTT" ! refitting by recalculating the pair list ! using 2 RMS (sigma) criterion befor the final fit if ( 2 * rms_fi .lt. CUT_OFF ) set vari CUT_OFF = 2 * rms_fi calc pair ( init sele segm name SEGM_FROM .a atom name ATOMS end \ sele segm name SEGM_TO .a atom name ATOMS end range 0. CUT_OFF ) ! do the rotation and translations of the FROM molecules rms coor all eigen pair rota atom sele segm name SEGM_FROM end rms tran atom sele segm name SEGM_FROM end rms return