.. _chap-md_file:

md File
###########

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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
	
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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