Minimization on a Real Space target.
realspace.Minimize(1) Manual Page
Name
realspace.Minimize - Minimization on a Real Space target.
Synopsis
realspace.Minimize [-hV] [--aa=<selection>] [--aa=<selection>] [-e=1.0] [-e=1. _ 0_] [-I=Unlimited] [-I=Unlimited] [--ia=<selection>] [--ia=<selection>] [--nbfgs=7] [--nbfgs=7] [--wA=1.0] [-X=<data> <data>]… files…
Description
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.