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Difference between revisions of "ML FF"

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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_FF_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_FFNCAR}} file. This file has to be copied or moved to {{TAG|ML_FF}} for a force field only calculation.  
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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.  
  
 
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[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Input Files]][[Category:Alpha]]
 
[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Input Files]][[Category:Alpha]]

Latest revision as of 13:17, 2 December 2020

This file contains the force field information.

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

A knewly created force field with ML_FF_ISTART=0 or ML_FF_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.