Files::FFPARAMS
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The {FFPARAMS} group is employed by the ffoptimize program for input/output specification of FF parameters and their alternation prior FF optimization. The following sections are defined:
[files]
| Key | Default value | Type | Description |
| input | string | name of file with input FF parameters. This files is usually created by other ffoptimize run. | |
| final | 'final.prms' | string | name of file for optimized FF parameters. This file can serve for subsequent FF optimization, which must employ exactly the same order of FF parameters. |
| amber | 'final.frcmod' | logical | name of file for optimized FF parameters in AMBER format |
[control]
| Key | Default value | Type | Description |
| nb_params | 'normal' | string | determine how vdw parameters are handled for assembly of NB type pairs. Supported modes are: normal - standard mode (all reasonable interactions) like-only - only like atoms like-all - all like atoms including a probe all - all interactions The assembly of FF parameters related to NB interactions is also altered by normal/probe mode of individual sets (see probesize in {TARGETS}/[SET]). |
| nb_realms | 'er' | string | determine which realms for NB interactions are considered. Supported values are: all - all realms era - only ERA realms er - only ER realms |
| lj2exp6_alpha | 12.0 | real | default value of alpha for conversion from ER->ERA |
| dih_only_defined | off | logical | consider only defined items in dihedral series |
[grbf2cos]
| Key | Default value | Type | Description |
| max_n | 4 | integer | maximum length of cos series |
| min_v | 0.1 | real | minimum amplitude of cos item |