~sim_gen_def [16 keywords]

1. $\backslash$simulation_typ{md,minimize,debug ...} :
   Perform a molecular dynamics, minimization, pimd, cp cp_pimd, cp_wave, cp_wave_pimd, cp_min, cp_wave_min, cp_wave_min_pimd, debug, debug_cp_pimd, debug_cp, debug_pimd. Here CP indicates Car-Parrinello and PIMD denotes path integral molecular dynamics.

   
   
   

2. $\backslash$ensemble_typ{nve,nvt,npt_i,npt_f} :
   Use the statistical ensemble specified in the curly brackets.

   
   
   

3. $\backslash$minimize_typ{min_std,min_cg,min_diis} :
   Perform a minimization run using the method specified in curly brackets:

   $\cdot$

   min_std - Steepest descent.

   $\cdot$

   min_cg - Conjugate gradient.

   $\cdot$

   min_diis - Direct inversion in the iterative subspace.

   
   
   

4. $\backslash$restart_type{initial, restart_pos,restart_posvel,restart_all} :
   Option controlling how the coordinate input file is read in:

   $\cdot$

   initial - Start using initial format with atomic positions in angstroms.

   $\cdot$

   restart_pos - Restart only the atomic positions. Velocities and thermostat velocites (if used) are sampled from a Maxwell distribution.

   $\cdot$

   restart_posvel - Restart both atmoic position and atomic velocities. Thermostat velocities (if used) are sampled from a Maxwell distribution.

   $\cdot$

   restart_all - Restart atomic positions, velocities, and thermostat velocities (if used).

   
   
   

5. $\backslash$num_time_step{0} :
   Total number of time steps for this run.

   
   
   

6. $\backslash$time_step{1} :
   Fundamental or smallest time step. If no multiple time step integration is used, then this is the time step.

   
   
   

7. $\backslash$temperature{300} :
   Atomic temperature. This is the temperature used for velocity rescaling, velocity resampling, thermostatting, etc.

   
   
   

8. $\backslash$pressure{0} :
   Pressure of system. Only used for simulations in the NPT ensembles.