# default configuration for a molecular dynamics run

#
# molecular dynamic variables
#

# delta t in fs
DELTA_T		1.0

# temperature in kelvin
TEMP		298.0

# t/p control
BER_THERMO	1
BER_BARO	0

#
# lattice & atoms
#

# lattice/atom type
L_TYPE		DIAMOND		Si	C

# lattice constant in angstrom
L_CONSTANT	4.359

# lattice offset in lattice constants
L_OFFSET	0.125

# fixed atoms
FX	0	0
FY	0	0
FZ	0	0

# atoms coupled to heat bath
HX	0	0
HY	0	0
HZ	0	0

#
# simulation cell
#

# size in lattice constants
LC_COUNT_X	10
LC_COUNT_Y	10
LC_COUNT_Z	10

# periodic boundary conditions
PER_BOUND_X	1
PER_BOUND_Y	1
PER_BOUND_Z	1