Timestep parameters

• numsteps $\langle$ number of timesteps $\rangle$
  Acceptable Values: positive integer
  Description:  The number of simulation timesteps to be performed. An integer greater than 0 is acceptable. The total amount of simulation time is $\mbox{\texttt{numsteps}} \times \mbox{\texttt{timestep}}$.

• timestep $\langle$ timestep size (fs) $\rangle$
  Acceptable Values: non-negative decimal
  Default Value: 1.0
  Description: The timestep size to use when integrating each step of the simulation. The value is specified in femtoseconds.

• firsttimestep $\langle$ starting timestep value $\rangle$
  Acceptable Values: non-negative integer
  Default Value: 0
  Description: The number of the first timestep. This value is typically used only when a simulation is a continuation of a previous simulation. In this case, rather than having the timestep restart at 0, a specific timestep number can be specified.

• stepspercycle $\langle$ timesteps per cycle $\rangle$
  Acceptable Values: positive integer
  Default Value: 20
  Description: Number of timesteps in each cycle. Each cycle represents the number of timesteps between pairlist generation and atom reassignment. If full electrostatics are active, it is also the number of timesteps between full electrostatic evaluation. It is recommended that stepspercycle be chosen so that the product of stepspercycle and timestep does not exceed 4.0 unless rigidBonds all is specified, in which case the upper limit is perhaps doubled. For more details on the use of full electrostatics, see section 4.5.4. For more details on non-bonded force evaluation and pairlist generation, see section 4.5.