~sim_run_def [16 keywords]

1. $\backslash$init_resmp_atm_vel{on,off} :
   If turned on, atomic velocities are initially sampled/resampled from a Maxwell distribution.

   
   
   

2. $\backslash$resmpl_frq_atm_vel{0} :
   Atomic velocities are resampled with a frequency equal to the number in the curly brackets. A zero indicates no resampling is to be done.

   
   
   

3. $\backslash$init_rescale_atm_vel{on,off} :
   If turned on, atomic velocities are initially rescaled to preset temperature.

   
   
   

4. $\backslash$rescale_frq_atm_vel{0} :
   Atomic velocities are rescaled to desired temperature with a frequency equal to the number in the curly brackets. A zero indicates no resampling is to be done.

   
   
   

5. $\backslash$init_rescale_atm_nhc{on,off} :
   If turned on, atomic thermostat velocities are initially rescaled to preset temperature.

   
   
   

6. $\backslash$zero_com_vel{yes,no} :
   If set to yes, the center of mass velocity is initially set to 0.

   
   
   

7. $\backslash$respa_steps_lrf{0} :
   Number of short time steps to be taken between long range force updates. A zero indicates long range forces are updated every step.

   
   
   

8. $\backslash$respa_rheal{1} :
   If $\backslash$respa_steps_lrf is not zero, then the long range and short range forces are both switched off in space with a switching function of healing length given in the curly brackets.

   
   
   

9. $\backslash$respa_steps_torsion{0} :
   Number of short time steps to be taken between updates of torsional forces. A zero indicates torsional forces are updated every step.

   
   
   

10. $\backslash$respa_steps_intra{0} :
    Number of short time steps to be taken between updates of intermolcular forces. A zero indicates intermolecular forces are updated every step.

    
    
    

11. $\backslash$shake_tol{1.0e-6} :
    Constraints not treated by the group constraint method are iterated to a tolerance given in curly brackets.

    
    
    

12. $\backslash$rattle_tol{1.0e-6} :
    Time derivative of constraints not treated by the group constraint method are iterated to a tolerance given in curly brackets.

    
    
    

13. $\backslash$max_constrnt_iter{200} :
    Maximum number of iterations to be performed on constraints before a warning that the tolerance has not yet been reached is printed out and iteration stops.

    
    
    

14. $\backslash$group_con_tol{1.0e-6} :
    Group constraint method is iterated to a tolerance given in curly brackets.