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		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 [SET]).
era_only	on	logical	consider only eps, ropt, and alpha parameters
lj2exp6_alpha	12.0	real	default value of alpha for conversion from ER->ERA