LZ0211 / BuildReaxFFInput-DAT

Convert XYZMol Format file to ReaxFF DAT Format file and Build config file Lammps

Build Input file and Cartesian file of Lammps-ReaxFF

Convert XYZMol Format file to ReaxFF DAT Format file and Build configuration file Lammps.

- Must be run with:

  Usage:
      
        perl BuildInputReaxFF.pl [XYZMol-file]

  Example (See Folder ./Example/)
      
        perl BuildInputReaxFF.pl CuC74N8H80O8.xyz

NOTE: To run BuildInputReaxFF.pl the following files are necessary in the working directory:

• XYZMol-file          : XYZMol file.

• BuildInputReaxFF.pl  : The executable file.

• ReaxFF file          : Reactive MD-force field file of Lammps.

NOTE: Running Lammps Software see more (https://lammps.sandia.gov/doc/Run_basics.html)

After a successful run the program will make several output files named as:

* NameFileXYZ-reaxff.in  : Configuration file Lammps.
        
* NameFileXYZ-reaxff.dat : Coords file Lammps.

- If you want change options:

• Convergence criteria

   my $criteria_lammps = "1e-06";
  

• Specify the maximum number of steps for minimization

   my $steps_lammps      = "500";
  

• Run Molecular Dynamics (time fs)

   my $steps_run_lammps  = "50000";
  

• Force Field ReaxFF Lammps

   my $init_relax        = "ffield.reax.Biomolecules";
  

• Box system and Periodic Boundary conditions

   my $Box_x = 30;
  
   my $Box_y = 30;
  
   my $Box_z = 30;