ML FF: Difference between revisions

Revision as of 08:24, 23 August 2021

This file contains the force field information.

It is needed to run calculations using force fields only (ML_ISTART=2).

A knewly created force field with ML_ISTART=0 or ML_ISTART=1 is written to the ML_FFN file. This file has to be copied or moved to ML_FF for a force field only calculation.

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 This file contains the force field information.
-It is needed to run calculations using force fields only ({{TAG|ML_FF_ISTART}}=2).
+It is needed to run calculations using force fields only ({{TAG|ML_ISTART}}=2).
-A knewly created force field with {{TAG|ML_FF_ISTART}}=0 or {{TAG|ML_FF_ISTART}}=1 is written to the {{TAG|ML_FFN}} file. This file has to be copied or moved to {{TAG|ML_FF}} for a force field only calculation.
+A knewly created force field with {{TAG|ML_ISTART}}=0 or {{TAG|ML_ISTART}}=1 is written to the {{TAG|ML_FFN}} file. This file has to be copied or moved to {{TAG|ML_FF}} for a force field only calculation.
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 [[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Input Files]][[Category:Alpha]]