Nose_thermostat <temp> <relax.time>
Specify whether to use the Nose thermostat. The option is incompatible with ``velocity scaling''. Two parameters are compulsory:
<temp> - target temperature
<relax.time> - relaxation time in femtoseconds
Note: if simulation is restarted from a restart file, the old value of
temperature specified in the restart file is normally used, ignoring value
of this keyword. To override this, use keyword Change_T.
Velocity_scaling <temp> <dt>
Specify whether the temperature is regulated by the velocity scaling. The option is incompatible with ``Nose thermostat''. Two parameters are compulsory:
<temp> - target temperature
<dt> - admissible deviation. If the temperature deviates from the
target by more that ``dt'', velocities are rescaled to fit the
target temperature.
Note: if simulation is restarted from a restart file, the old value of
temperature specified in the restart file is normally used, ignoring value
of this keyword. To override this, use keyword Change_T .
Separate_thermostating yes/no
Specify whether to apply temperature control to the whole system (no) or separately to each molecular type (yes). The option works both for Nose thermostate and for temperature control by velocity scaling
default: no
Note. At this option, the total momentum is not conserved. Use with care.
See also COM_check keyword.
COM_check yes/no [num]
Specify whether to remove motion of the total center of mass. If parameter ``num'' is zero or negative, motion of the center of mass is removed only at the program start. If this parameter is positive, it gives the number of MD-steps after which the removal of center of mass motion is repeated
Default: yes 0
Barostate_NH <pres> <relax_time>
Specify whether to use the Nose-Hoover barostate. Option works only if Nose thermostat is specified. Without the keyword, constant volume simulations are implied. Two parameters are compulsory:
<pres> - pressure in bar (atm)
<relax_time> - relaxation time in femtoseconds
Barostate_anisotropic yes/no/XY
Specify whether to apply pressure control isotropically (no), separately to each direction (yes), or separately in XY-plane and along Z-axis (XY). The option has effect only if constant-pressure simulations (barostate) is specified
default: no