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ANGVEL_TOL {Real} | |
The maximum accepted angular velocity. This option is ignored when the system is periodic. Removes the components of the velocities thatproject on the external rotational degrees of freedom. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default unit: [au_t^-1*bohr] |
ANGVEL_ZERO {Logical} | |
Set the initial angular velocity to zero. This option is ignored when the system is periodic or when initial velocities are defined. Technically, the part of the random initial velocities that projects on the external rotational degrees of freedom is subtracted. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
ANNEALING {Real} | |
Specifies the rescaling factor for annealing velocities. Automatically enables the annealing procedure. This scheme works only for ensembles that do not have thermostats on particles. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E+00 |
ANNEALING_CELL {Real} | |
Specifies the rescaling factor for annealing velocities of the CELL Automatically enables the annealing procedure for the CELL. This scheme works only for ensambles that do not have thermostat on CELLS velocities. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E+00 |
COMVEL_TOL {Real} | |
The maximum accepted velocity of the center of mass. With Shell-Model, comvel may drift if MD%THERMOSTAT%REGION /= GLOBAL | |
This keyword cannot be repeated and it expects precisely one real. | |
Default unit: [au_t^-1*bohr] |
DISPLACEMENT_TOL {Real} | |
This keyword sets a maximum atomic displacement in each Cartesian direction.The maximum velocity is evaluated and if it is too large to remainwithin the assigned limit, the time step is rescaled accordingly,and the first half step of the velocity verlet is repeated. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 5.29177209E+01 | |
Default unit: [angstrom] |
ECONS_START_VAL {Real} | |
The starting value of the conserved quantity | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 0.00000000E+00 | |
Default unit: [hartree] |
ENSEMBLE {Keyword} | |
The ensemble/integrator that you want to use for MD propagation | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value: NVE | |
List of valid keywords:
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This keyword cites the following references: [EVANS1983] [Kolafa2004] [Minary2003] [VandeVondele2002] |
SCALE_TEMP_KIND {Logical} | |
When necessary rescale the temperature per each kind separately | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
STEPS {Integer} | |
The number of MD steps to perform | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 3 |
STEP_START_VAL {Integer} | |
The starting step value for the MD | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 0 |
TEMPERATURE {Real} | |
The temperature in K used to initialize the velocities with init and pos restart, and in the NPT/NVT simulations | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 3.00000000E+02 | |
Default unit: [K] |
TEMP_KIND {Logical} | |
Compute the temperature per each kind separately | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
TEMP_TOL {Real} | |
The maximum accepted deviation of the (global) temperaturefrom the desired target temperature before a rescaling of the velocites is performed. If it is 0 no rescaling is performed. NOTE: This keyword is obsolescent; Using a CSVR thermostat with a short timeconstant is recommended as a better alternative. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 0.00000000E+00 | |
Default unit: [K] | |
Alias names for this keyword: TEMP_TO, TEMPERATURE_TOLERANCE |
TIMESTEP {Real} | |
The length of an integration step (in case RESPA the large TIMESTEP) | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 5.00000000E-01 | |
Default unit: [fs] |
TIME_START_VAL {Real} | |
The starting timer value for the MD | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 0.00000000E+00 | |
Default unit: [fs] |
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