Files::FFPARAMS: Difference between revisions
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|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| nb_params | | nb_params | ||
| | | 'normal' | ||
| [[Control key types|string]] | | [[Control key types|string]] | ||
| determine how vdw parameters are handled for assembly of NB type pairs. Supported modes are:<br/>''normal'' - standard mode (all reasonable interactions)<br/>''like-only'' - only like atoms<br/>''like-all'' - all like atoms including a probe<br/>''all'' - all interactions<br/>The assembly of FF parameters related to NB interactions is also altered by normal/probe mode of individual sets (see probesize in <nowiki>[SET]</nowiki>). | | determine how vdw parameters are handled for assembly of NB type pairs. Supported modes are:<br/>''normal'' - standard mode (all reasonable interactions)<br/>''like-only'' - only like atoms<br/>''like-all'' - all like atoms including a probe<br/>''all'' - all interactions<br/>The assembly of FF parameters related to NB interactions is also altered by normal/probe mode of individual sets (see probesize in [[Files::TARGETS | {TARGETS}]]/<nowiki>[SET]</nowiki>). | ||
|- style="vertical-align: top;" | |- style="vertical-align: top;" | ||
| | | nb_realms | ||
| | | 'er' | ||
| [[Control key types| | | [[Control key types|string]] | ||
| | | determine which realms for NB interactions are considered. Supported values are:<br/>''all'' - all realms<br/>''era'' - only ERA realms<br/>''er'' - only ER realms<br/> | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| lj2exp6_alpha | | lj2exp6_alpha | ||
| Line 48: | Line 48: | ||
| [[Control key types|real]] | | [[Control key types|real]] | ||
| default value of alpha for conversion from ER->ERA | | default value of alpha for conversion from ER->ERA | ||
|- style="vertical-align: top;" | |||
| dih_only_defined | |||
| off | |||
| [[Control key types|logical]] | |||
| consider only defined items in dihedral series | |||
|} | |||
==[grbf2cos]== | |||
{| style="width: 100%;" | |||
| style="width: 10em;" | '''Key''' | |||
| style="width: 10em;" | '''Default value''' | |||
| style="width: 5em;" | '''Type''' | |||
| '''Description''' | |||
|- style="vertical-align: top; background-color: #f6f6f6;" | |||
| max_n | |||
| 4 | |||
| [[Control key types|integer]] | |||
| maximum length of cos series | |||
|- style="vertical-align: top;" | |||
| min_v | |||
| 0.1 | |||
| [[Control key types|real]] | |||
| minimum amplitude of cos item | |||
|} | |} | ||
Latest revision as of 14:39, 12 March 2019
Navigation: Documentation / Files / Control files / {FFPARAMS}
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 |