Run OpenMM Accelerated L-BFGS minimization on a system.
MinimizeOpenMM(1) Manual Page
Name
MinimizeOpenMM - Run OpenMM Accelerated L-BFGS minimization on a system.
Synopsis
MinimizeOpenMM [-hV] [--aa=<selection>] [-e=1.0] [-I=Unlimited] [--ia=<selection>] [--nbfgs=7] file
Description
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.