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ML FF LEATOM MB

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ML_FF_LEATOM_MB = [logical]
Default: ML_FF_LEATOM_MB = .FALSE. 

Description: This term specifies whether the total atomic energy is written out or not.


This tag specifies whether the total atomic energy (potential energy plus kinetic energy) for each MD step is written out to the ML_EATOM file. It also writes the atomic positions and lattice parameters at every MD step to this file.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_WTOTEN

Examples that use this tag