Input Files

The input files are text files with the information to start calculations in mdwc and mdwc_. There are three types of input files:

.in file This file is exact to the .in file used as input in abinit

.files file This file is very similar to the .file in abinit.

.md file to input the parameters for the molecular dynamics.

• The .in File
  • The in file
• The .files File
  • The .files File
• The .md File
  • The .md File
  • Temperature Control
  • The Flags in the .md File
  • Constraints Definitions
  • Bond constraints
  • Angle constraints
  • Cell parameter constraint
  • Cell_angle_costrain
  • Volume costrain