ML FF: Difference between revisions
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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| | 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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[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Input Files | [[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Input Files]] | ||
Revision as of 10:38, 30 January 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_FFNCAR file. This file has to be copied or moved to ML_FF for a force field only calculation.