Tutorial 1
Simple Molecular Dynamics Simulation
1. Input
Required input files:arkmd - SPARK-MD executable
mol.inp - Simple user controls
mol.xyz - Starting coordinates
mol.ff - Force field
Periodic_Table.csv - atomic data
2. Running the Simulation
UNIX / LINUX command based execution from directory with input files:./arkmd > output_filename.out
3. Output
Main output files:trj.xyz - trajectory file for structures
trj_tE.csv - trajectory file for energies
4. Analyzing the Results
On-line tutorials are provided to explain how to use SPARK-MD and associated utilities.
All on-line material is currently available for free testing. Please contact the Support for further information about live training opportunities and dedicated educational support.