Files::ffoptimize

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The control file for ffoptimize is composed from one {TARGETS} group, which defines trainnig data, and several control groups, which control modification and optimization of force field parameters. The order of control groups determines a program, which is employed during optimization.

• Input data specification and global setup
  • {TARGETS}
  • {FFPARAMS}
• Control groups
  • {FFERROR}
  • {FFOPT}
  • {FFMANIP}
  • {MMOPT}