Energy minimization parameters

As described in section 5.2.2, NAMD has the capability of performing energy minimization using a simple quenching scheme. While this algorithm is not the most rapidly convergent, it is sufficient for most applications. There are only two parameters for minimization: one to activate minimization and another to specify the maximum movement of any atom.

• minimization $\langle$ Perform energy minimization? $\rangle$
  Acceptable Values: on or off
  Default Value: off
  Description: Turns energy minimization on or off.

• maximumMove $\langle$ maximum distance an atom can move during each step (Å) $\rangle$
  Acceptable Values: positive decimal
  Default Value: $0.75\times\mbox{\texttt{cutoff}}/\mbox{\texttt{stepsPerCycle}}$
  Description: Maximum distance that an atom can move during any single timestep of minimization. This is to insure that atoms do not go flying off into space during the first few timesteps when the largest energy conflicts are resolved.