INSTRUCTION LINE FORMATS FOR MOLPAK                 11 August 2002 
 
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 1- 4  HEAD  Establishes page heading
 5-64        Text of page heading
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 1- 4  LIST  Sets level of output produced
 5- 6     0  Normal
          1  List input instruction lines and FIND volume sequence
          2  Print results for each sphere code at each angle
          3  Intermediate 'dump' output
          4  Full 'dump' output
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 1- 4  INPT  Change source of program instructions
 5- 7  I     Number of new instruction input file - Normally, the
                      last line of an alternate file is an INPT instruction
                      switching input back to the standard input file. 
                      Allowed numbers; 31 through 39. (blank = standard)
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 1- 4  FILE  Change file to which program output is written
 5- 7  I     Number of new output file; 22 or 23.
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 1- 4  KILL  Turns off 'KILL' flag - allows processing to continue
               in spite of error detected in previous step
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 1- 4  ENGY  Set threshold repulsion energy between pairs of
                       molecules (default = 0.5)
 5- 8  F     New threshold energy
 9-12  F     Fraction of threshold energy ignored for one atom-atom
               interaction (default = 0.1)
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 1- 4  NSEG  Set number of segments into which lengths are divided
                       during the three stages of refinement
 6- 9  I     Final refinement (blank = default = 1024)
10-13  I     Intermediate refinement (blank = minimum of 128 or
                       final)
14-17  I     Initial scan (blank = minimum of 8 or intermediate)
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 1- 4  SEPC  Change or add parameters for 6-12 repulsion energy
               calculations
 6- 7  XX    First atom type
 8- 9  XX    Second atom type
11-20  F     Parameter C1 in calculation - E format - normally neg.
21-10  F     Parameter C2 in calculation - E format - normally pos.
                Energy = C1/D**6 + C2/D**12
             Default values are given for interactions between the
               following atom types - 10 types are permitted.
               C  - Carbon
               H  - Hydrogen bonded to carbon
               HB - Hydrogen bonded to nitrogen or oxygen
               N  - Nitrogen
               O  - Oxygen of a nitro group
               OX - Other oxygen
               F  - Fluorine
               CL - Chlorine
               BR - Bromine
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 1- 4  ATOM  Atom position in orthogonal Angstrom space
 6- 7  XX    Atom type - must have SEPC or default parameters
 8-11  XXXX  Atom designation - any alpha-numeric characters
12-19  F     Distance from origin in axis-1 direction
20-27  F     Distance from origin in axis-2 direction
28-35  F     Distance from origin in axis-3 direction
 
NOTE:  The molecule should be entered with its centroid
                 approximately at the origin.
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 1- 4  CENT  Molecule contains a center of symmetry - Set flag
                       and/or expand the list of atoms 
 8- 9  Blank Set flag to call routine for centered molecule
                       (Table II)
       XX    Do not set flag - standard routine is called
10-11  Blank Expands atom list by operating on existing atoms with
                       a center of symmetry at the designated origin - an
                       atom at this origin is not doubled.
       XX    Atom list is not expanded - all atoms have been
                       entered
12-19  F     Axis-1 coordinate of point to be moved to the origin
20-27  F     Axis-2 coordinate of point to be moved to the origin
28-35  F     Axis-3 coordinate of point to be moved to the origin
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 1- 4  PLAN  Sets flag to show that molecule contains a mirror
                       plane
 6        1  Plane perpendicular to axis-1
          2  Plane perpendicular to axis-2
          3  Plane perpendicular to axis-3
 8- 9  Blank Set flag to call routine for molecule with mirror
                       plane
       XX    Do not set flag - standard routine is called
10-11  Blank Expands atom list by operating on existing atoms with
                       a mirror plane through the designated origin - an
                       atom on this plane is not doubled.
       XX    Atom list is not expanded - all atoms have been
                       entered
12-19  F     Axis-1 coordinate of point to be moved to the origin
20-27  F     Axis-2 coordinate of point to be moved to the origin
28-35  F     Axis-3 coordinate of point to be moved to the origin
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 1- 4  AXIS  Sets flag to show that molecule contains a two-fold
                       axis
    6     1  Axis parallel to axis-1
          2  Axis parallel to axis-2
          3  Axis parallel to axis-3
 8- 9  Blank Set flag to call routine for molecule with two-fold
                       axis
       XX    Do not set flag - standard routine is called
10-11  Blank Expands atom list by operating on existing atoms with
                       a two-fold axis through the designated origin - an
                       atom on this axis is not doubled.
       XX    Atom list is not expanded - all atoms have been
                       entered
12-19  F     Axis-1 coordinate of point to be moved to the origin
20-27  F     Axis-2 coordinate of point to be moved to the origin
28-35  F     Axis-3 coordinate of point to be moved to the origin
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 1- 4  INCL  Only structures of the specified types are considered
 6- 7  XX    First structure type symbol from Table I
 9-10  XX    Second structure type symbol from Table I
12-13  XX    Third structure type symbol from Table I
15-79        Fourth thru 25th - first blank stops scan of line
 
NOTE: An INCL instruction must be read before SEEK or FIND.
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 1- 4  VOLS  Print out codes, angles, and volumes/molecule of the
                       specified number of highest density structures found
                       by following SEEK and FIND commands.
                       (maximum = 5000) (4X,1X,2I4)
 6- 9  I     Number of structures printed in sorted order
                       (default = 10)
               Blank or 0 means skip this part of the program.
10-13  I     NT - Output file number on which list is also written
               Blank or 0 means no additional list is written
NOTE: The VOLS instruction must precede the SEEK ionstruction.
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 1- 4 SEEK   Search for structures of all types or as specified in
               last INCL or EXCL line ('SEEK',I2,9F6.1)
 5- 6    0   Conduct complete non-redundant search at the anglular
               interval specified in columns 7-10
         1   Conduct search specified in the rest of the line
 7-12  F     0 in 5-6; Interval (degrees) in all directions
                       - blank = 10
             1 in 5-6; Starting angle in first direction (degrees)
13-18  F     Final angle in first direction
19-24  F     Angular interval in first direction
                       - blank = 10 degrees
25-30  F     Starting angle in second direction
31-36  F     Final angle in second direction
37-42  F     Angular interval in second direction
                       - blank = 10 degrees
43-48  F     Starting angle in third direction
49-54  F     Final angle in third direction
55-60  F     Angular interval in third direction - blank = 10
degrees
 
NOTE: If the flag is set to designate that the molecule contains an 
      internal mirror plane or two-fold axis, only the columns            
      refering to the "third" direction are used.
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 1- 4  FIND ('FIND',I2,6F6.1)
 5- 6  I  0  Find the lowest volume structure at the rotation
                       angles specified in columns 7-24
          N  Number of search cycles with angular intervals
                       starting at one-half those given in columns 25-42,
                       then divided by 2 after each cycle
 7-12  F     Starting angle in first direction
13-18  F     Starting angle in second direction
19-24  F     Starting angle in third direction
25-30  F     Angular interval in first direction - blank = the
                       angle from the preceding SEEK instruction 
31-36  F     Angular interval in second direction - blank = the
                       angle from the preceding SEEK instruction
37-42  F     Angular interval in third direction - blank = the
                       angle from the preceding SEEK instruction
 
NOTE: If the flag is set to designate that the molecule contains an 
      internal mirror plane or two-fold axis, only columns        
      refering to the "third" direction are used.
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 1- 4  FNDS Automatically run FIND on the lowest volume/molecule
                     results of the last SEEK instruction
 5- 6  I  N  Number of search cycles with angular intervals               
                       starting at one-half those given in columns 11-28,
                       then divided by 2 after each cycle
 7-10  I     Number of table entries to br treated
11-16  F     Angular interval in first direction - blank = the
                       angle from the preceding SEEK instruction 
17-22  F     Angular interval in second direction - blank = the
                       angle from the preceding SEEK instruction
23-28  F     Angular interval in third direction - blank = the
                       angle from the preceding SEEK instruction
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 1- 4 WMIN   Input lines for Busing's WMIN Program or MOLCON are
                       written to the output file with results of the last
                       SEEK command
 5- 6 XX     Unless blank, do not interchange unit cell axes to
                       standard structures listed in the International
                       Tables.
 7- 9 0 or 1 WMIN input lines written to file NR
       2     MOLCON input lines written to file NS ending with
                       an INPUT line
       3     Both WMIN and MOLCON input lines are written
       4     MOLCON input lines written ending with an END line
 
10-12  I     NR - output file number for WMIN input (blank = 9)
13-15  I     NS - output file number for MOLCON input (blank = NQ)
16-18  I     IDCHG - Set atom without or with Gaussian 631g*
charge.
             1 : no charges
             2 : use Gaussian 631g*/CHELPG charges
 
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 1- 4 FINI   Terminate run - should be last instruction line
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