MAX_STEPS | |
Specify the maximum number of MD steps | |
This optional keyword expects an integer. Default value: 100 | |
TIMESTEP | |
timestep 1.0 | |
The length of an integration step | |
This optional keyword expects a real. Default unit: [fs], default value: 4.9999999999999994E-01 fs | |
TEMPERATURE | |
Specify the initial temperature | |
This optional keyword expects a real. Default unit: [K], default value: 0.0000000000000000E+00 K |