$GLOBOP group              (relevant to RUNTYP=GLOBOP)                          
    This controls the Metropolis Monte Carlo search method                      
for finding local and global minima.  Systems can include                       
EFP fragments, FMO fragments, or fully ab initio groups or                      
some combination of the three (excluding FMO and ab                             
initio).  The present code is backwards compatible with old                     
runtyp=globop inputs.                                                           
    There are options for a single temperature Monte Carlo                      
search, or a multiple temperature simulated annealing.                          
Local minimization of some or all of the structures                             
selected by the Monte Carlo is an option.                                       
    Accepted coordinates and energy can be printed to a                         
trajectory file in the scratch file, using a keyword                            
described below. A perl script named "globop_extract" is                        
provided in the standard GAMESS distribution, which can                         
extract the lowest energies (and matching coordinates) from                     
the TRAJECT data set.                                                           
    See REFS.DOC for an overview of this RUNTYP.                                
RNDINI =  flag to randomize the particles given in input,                       
          usually choosing the particle at random, placing                      
          it near the center of the coordinate origin but                       
          in such a way that it does not collide with any                       
          particles placed earlier.  The default is to use                      
          coordinates as given in $EFRAG (default .FALSE.)                      
JSTRND =  If RNDiNI and JSTRND are both true, the run ends                      
          after the randomization and energy calculation.                       
          (default .TRUE.)                                                      
RIORD  =  relevant only if RNDINI is .TRUE.                                     
       =  RAND selects EFP particles in random order, as                        
          well as randomizing their coordinates. (default)                      
       =  STANDARD chooses the particles in the same order                      
          that they were given in $EFRAG, so only their                         
          positions are randomized.                                             
See REFS.DOC for some ideas on how to build clusters with                       
these two inputs.                                                               
TEMPI  =  initial temperature used in the simulation.                           
          (default = 20000 K)                                                   
TEMPF  =  final temperature. If TEMPF is not given and                          
          NTEMPS is greater than 1, TEMPF will be                               
          calculated based on a cooling factor of 0.95.                         
NTEMPS =  number of temperatures used in the simulation.                        
          If NTEMPS is not given but TEMPF is given,                            
          NTEMP will be calculated based on a cooling                           
          factor of 0.95. If neither NTEMP nor TEMPF is                         
          given, the job defaults to a single temperature                       
          Monte Carlo calculation.                                              
MCTYP  =  Bitwise label of fragment types being used                            
          1 = ab initio groups                                                  
          2 = FMO fragments                                                     
          4 = EFP fragments                                                     
          6 = FMO and EFP                                                       
          Older input files or solvation of immobile                            
          ab initio molecules should use the default=4                          
NFRMOV =  number of EFP fragments to move on each step.                         
NFMORV =  number of FMO fragments or ab initio groups to                        
          move on each step. (default=1)                                        
MCMIN  =  flag to enable geometry optimization to minimize                      
          the energy is carried out every NSTMIN steps.                         
NGEOPT =  number of geometries to be evaluated at each                          
          temperature.  (default = 100)                                         
NTRAN  =  number of translational steps in each block.                          
NROT   =  number of rotational steps in each block.                             
NBLOCK =  the number of blocks of steps can be set directly                     
          with this variable, instead of being calculated                       
          from NGEOPT, NTRAN, and NROT, according to                            
          If NBLOCK is input, the number of geometries at                       
          each temperature will be taken as                                     
          Each block has NTRAN translational steps followed                     
          by NROT rotational steps.                                             
NAIFG  =  number of ab initio groups for odd values of                          
          MCTYP.  If not the default value, then $GLBFRG                        
          must be included (default=no. of atoms in $DATA)                      
AIMOVE =  applicable to MCTYP=4 with ab initio atoms only.                      
          maximum translation movement of ab initio atoms                       
          during EFP movement step. (default=0.0)                               
SCALE  =  2 value array that scales max movement and                            
          rotation.  first value is translations                                
          second is rotations (default=1.0,1.0)                                 
ALPHA  =  controls the rate at which information from                           
          successful steps is folded into the maximum step                      
          sizes for each of the 6*(number of fragments)                         
          coordinates.  ALPHA varies between 0 and 1.                           
          ALPHA=0 means do not change the maximum step                          
          sizes, and ALPHA=1 throws out the old step sizes                      
          whenever there is a successful step and uses the                      
          successful step sizes as the new maxima.  This                        
          update scheme was used with the Parks method                          
          where all fragments are moved on every step.  It                      
          is not normally used with the Metropolis method.                      
          (default = 0)                                                         
BOLTWT =  method for calculating the Boltzmann factor,                          
          which is used as the probability of accepting a                       
          step that increases the energy.                                       
       =  STANDARD = use the standard Boltzmann factor,                         
          exp(-delta(E)/kT)  (default)                                          
       =  AVESTEP = scale the temperature by the average                        
          step size, as recommended in the Parks reference                      
          when using values of ALPHA greater than 0.                            
NSTMIN =  After this number of geometry steps are taken, a                      
          local (Newton-Raphson) optimization will be                           
          carried out.  If this variable is set to 1, a                         
          local minimization is carried out on every step,                      
          reducing the MC space to the set of local minima.                     
          Irrelevant if MCMIN is false.  (default=10)                           
OPTN   =  if set to .TRUE., at the end of the run local                         
          minimizations are carried out on the final                            
          geometry and on the minimum-energy geometry.                          
DACRAT =  the desired acceptance ratio, the program tries                       
          to achieve this by adjusting the maximum step                         
          size.  Setting this to 0.0 disables any change to                     
          the maximum step size. (default = 0.5)                                
UPDFAC =  the factor used to update the maximum step size                       
          in the attempt to achive the desired acceptance                       
          ratio (DACRAT).  If the acceptance ratio at the                       
          previous temperature was below DACRAT, the step                       
          size is decreased by multiplying it by UPDFAC.                        
          If the acceptance ratio was above DACRAT, the                         
          step size is increased by dividing it by DACRAT                       
          It should be between 0 and 1. (default = 0.95)                        
SEPTOL =  the separation tolerence between atoms in either                      
          the EFP or FMO fragments.  If a step moves atoms                      
          closer than this tolerence, the step is rejected.                     
          (default = 1.5 Angstroms)                                             
XMIN, XMAX, YMIN, YMAX, ZMIN, ZMAX = mimimum and maximum                        
          values for the Cartesian coordinates of the                           
          fragment.  If the first point in a fragment steps                     
          outside these boundaries, periodic boundary                           
          conditions are used and the fragment re-enters on                     
          the opposite side of the box.  The defaults of                        
          -10 for minima and +10 for maxima should usually                      
          be changed.                                                           
NPRTGO =  controls the amount of output,                                        
       = -2 reduces output even more than -1                                    
       = -1 reduces output further, needed for MCMIN=.true.                     
       =  0 gives minimal output (default)                                      
       =  1 gives the normal GAMESS amount of output                            
       =  2 gives maximum output                                                
          For large simulations, even IOUT=0 may produce                        
          a log file too large to work with easily.                             
          If geometry optimization is being done at each                        
          Monte Carlo generated structure, you can use                          
          the NPRT in $STATPT to further suppress output.                       
RANDOM =  controls the choice of random number generator.                       
       =  DEBUG uses a simple random number generator with                      
          a constant seed. Since the same sequence of                           
          random numbers is generated during each job, it                       
          is useful for debugging.                                              
       =  RAND1 uses the simple random number generator                         
          used in DEBUG, but with a variable seed.                              
       =  RAND3 uses a more sophisticated random number                         
          generator described in Numerical Recipes, with a                      
          variable seed (default).                                              
IFXFRG =  array whose length is the number of fragments.                        
          It allows one or more fragments to be fixed                           
          during the simulation.                                                
       =0 allows the fragment to move during the run                            
       =1 fixes the fragment                                                    
          For example, IFXFRG(3)=1 would fix the third                          
          fragment, the default is IFXFRG(1)=0,0,0,...,0                        
NPRBND =  number of pairs of atoms to be positionally                           
          linked.  A non-zero value requires IBNDS to                           
          be specified in GLBFRG. (default 0)                                   
          NOTE: pair bindings are not conserved during                          
          a random initialization.  It is strongly                              
          advised that RNDINI=.t. not be used for                               
          systems using NPRBND not equal 0                                      
NSMTP  =  number of steps in each secondary Monte Carlo                         
          that occurs when an FMO or AI group is moved.                         
          (default 0)                                                           
SMTEMP =  Temperature below which the secondary Monte                           
          Carlo search will be carried out. (default 0)                         
$GLBFRG group               (relevant to RUNTYP=GLOBOP)                         

generated on 7/7/2017