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