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realspace.Minimize(1)

Synopsis

realspace.Minimize [-hV] [--aa=<selection>] [-e=1.0] [-I=Unlimited] [--ia=<selection>] [--nbfgs=7] [--wA=1.0] [-X=<data> <data>]…​ files…​

Description

Minimization on a Real Space target.

Options

-h, --help
Print command help and exit.
-V, --version
Print the Force Field X version and exit.
--wA, --dataWeight=1.0
The weight of the experimental data (wA).
-X, --data=<data> <data>
Specify input data filename and its weight (wA) (e.g. -X filename 1.0).

Minimization Options

-e, --eps=1.0
Convergence criteria.
-I, --iterations=Unlimited
Number of minimization steps.
--nbfgs=7
The number of correction vectors used by the L-BFGS optimization routine (0 for steepest-decent).

Atom Selection Options

--aa, --active=<selection>
Ranges of active atoms [NONE, ALL, Range(s): 1-3,6-N].
--ia, --inactive=<selection>
Ranges of inactive atoms [NONE, ALL, Range(s): 1-3,6-N].

Arguments

files…​
PDB and Real Space input files.