Minimize crystal unit cell parameters.
MinimizeCrystals(1) Manual Page
Name
MinimizeCrystals - Minimize crystal unit cell parameters.
Synopsis
MinimizeCrystals [-chtV] [--aa=<selection>] [-e=1.0] [--et=1.0e-10] [-f=molecule] [-I=Unlimited] [--ia=<selection>] [--mi=-1] [--nbfgs=7] file
Description
Options
- -c, --coords
-
Cycle between lattice and coordinate optimization until both satisfy the convergence criteria.
- --et, --energyTolerance=1.0e-10
-
End minimization if new energy deviates less than this tolerance.
- -f, --fractional=molecule
-
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.