Files::ffoptimize: Difference between revisions
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** [[Files::TARGETS |{TARGETS}]] | ** [[Files::TARGETS |{TARGETS}]] | ||
* Control groups | * Control groups | ||
** [[Files::FFERROR |{FFERROR}]] | |||
** [[Files::FFOPT |{FFOPT}]] | ** [[Files::FFOPT |{FFOPT}]] | ||
** [[Files::FFMANIP |{FFMANIP}]] | ** [[Files::FFMANIP |{FFMANIP}]] | ||
** [[Files::MMOPT |{MMOPT}]] | ** [[Files::MMOPT |{MMOPT}]] | ||
Revision as of 13:46, 4 March 2019
Navigation: Documentation / Files / Program setups / Files::ffoptimize
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.