Files::ffoptimize: Difference between revisions
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The control file for [[ffoptimize]] is composed from one [[Files::TARGETS |{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. | The control file for [[ffoptimize]] is composed from one [[Files::TARGETS |{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 | * Input data specification and global setup | ||
** [[Files::TARGETS |{TARGETS}]] | ** [[Files::TARGETS |{TARGETS}]] | ||
** [[Files::FFPARAMS | {FFPARAMS}]] | |||
* Control groups | * Control groups | ||
** [[Files::FFERROR |{FFERROR}]] | ** [[Files::FFERROR |{FFERROR}]] | ||
Latest revision as of 06:20, 5 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.