Synopsis

MinimizeOpenMM [-hV] [--aa=<selection>] [-e=1.0] [-I=Unlimited] [--ia=<selection>] [--nbfgs=7] file

Description

Run OpenMM Accelerated L-BFGS minimization on a system.

Options

-h, --help

Print command help and exit.

-V, --version

Print the Force Field X version and exit.

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].

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).

Arguments

file

XYZ or PDB input file.