Files::ffoptimize: Difference between revisions
Jump to navigation
Jump to search
no edit summary
No edit summary |
No edit summary |
||
| Line 4: | Line 4: | ||
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}]] | ||