Input Files

The input files are text files with the information to start calculations in mldm and mlmd_. There are three types of input files: training file to input information for the training process, structure file to input the initial structure for molecular dynamics, md_file to input the parameters for the molecular dynamics.

• Training File
  • The training file
  • Flags for the Training File
• Structure File
  • The Structure File
• md File
  • The md File
  • The Flags in the md_file