Files::ffoptimize: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| Line 2: | Line 2: | ||
Navigation: [[Documentation]] / [[Files]] / [[Program setups]] / [[Files::ffoptimize]] | Navigation: [[Documentation]] / [[Files]] / [[Program setups]] / [[Files::ffoptimize]] | ||
---- | ---- | ||
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 | |||
** [[Files::TARGETS |{TARGETS}]] | |||
* Control groups | |||
** [[Files::FFOPT |{FFOPT}]] | |||
** [[Files::FFMANIP |{FFMANIP}]] | |||
** [[Files::FFERROR |{FFERROR}]] | |||
** [[Files::MMOPT |{MMOPT}]] | |||
Revision as of 14:46, 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.