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As described in the NAMD Programmer's Guide, 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 < Perform energy minimization? >
Acceptable Values: on or off
Default Value: off
Description: Turns energy minimization on or off.
- maximumMove < maximum distance an atom can move during each step (Å) >
Acceptable Values: positive decimal
Default Value:
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.
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