Synopsis

MinimizeCrystals [-chtV] [--aa=<selection>] [--cy=-1] [-e=1.0] [--et=1.0e-10] [-f=OFF] [-I=Unlimited] [--ia=<selection>] [--mi=-1] [--nbfgs=7] file

Description

Minimize crystal unit cell parameters.

Options

-c, --coords

Cycle between lattice and coordinate optimization instead of optimizing both together.

--cy, --cycles=-1

End minimization if it has cycled between lattice parameters and coordinates more than this value.

--et, --energyTolerance=1.0e-10

End minimization if new energy deviates less than this tolerance.

-f, --fractional=OFF

Maintain fractional coordinates during lattice optimization [OFF/MOLECULE/ATOM].

-h, --help

Print command help and exit.

--mi, --minimumIterations=-1

End minimization if it starts to cycle between small coordinate and lattice parameter fluctuations.

-t, --tensor

Compute partial derivatives of the energy with respect to unit cell parameters.

-V, --version

Print the Force Field X version and exit.

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

file

Atomic coordinate files in PDB or XYZ format.