Files::ffoptimize: Difference between revisions
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Navigation: [[Documentation]] / [[ | Navigation: [[Documentation]] / [[Files]] / [[Program setups]] / [[Files::ffoptimize]] | ||
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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. | |||
* Input data specification and global setup | |||
** [[Files::TARGETS |{TARGETS}]] | |||
** [[Files::FFPARAMS | {FFPARAMS}]] | |||
* Control groups | |||
** [[Files::FFERROR |{FFERROR}]] | |||
** [[Files::FFOPT |{FFOPT}]] | |||
** [[Files::FFMANIP |{FFMANIP}]] | |||
** [[Files::MMOPT |{MMOPT}]] | |||
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.