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;