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.