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ML FF WTSIF

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ML_FF_WTSIF = [real] 

Default: ML_FF_WTSIF = 5.0 if ML_FF_IWEIGHT=1
= 1.0 otherwise

Description: This tag sets the weight for the scaling of the total energy in the training data within the machine learning force field method.


If ML_FF_IWEIGHT=1 the weight has unit kBar and is used to divide the data by it. For ML_FF_IWEIGHT=2 and 3 the weights are unitless and multiplicative


Related Tags and Sections

ML_FF_LMLFF, ML_FF_IWEIGHT,ML_FF_WTIFOR,ML_FF_WTOTEN

Examples that use this tag