md File

The md File

The md_file defines the parameters for the molecular dynamics simulation carry out by the mlmd package, the md_file must have the same format as the md_file sample file ‘input.md’

experiment_name C_O_md
Qmass          1.0
temp           250.0
dt             0.1
correct_spteps 15
md_steps       100

The Flags in the md_file

experiment_name The name for the output file in xyz format.

Qmass The mass of the Nose thermostat.

temp The temperature in Kelvin of the thermostat.

dt The time step for the integration of the equations of motion.

correct_spteps The number of correction steps in the prediction corrector algorithm used to integrate the equations of motion md_steps The number time steps to perform with the simulation