ML_MCONF_NEW
ML_MCONF_NEW = [integer]
Default: ML_MCONF_NEW = 5
Description: This tag sets the number of configurations that are stored temporarily as candidates for the training data in the machine learning force field method.
| Warning: This value is close to optimal for on-the-fly learning, and should usually not be changed. |
The use of this tag in combination with the learning algorithms is described here: here.
If force fields are reparameterized (ML_ISTART = select), calculations are usually more efficient if this parameter is increased to values around 10-16 and setting ML_CDOUB=4. This is particularly relevant if the ML_AB file is large.