OSTGradient script tests the Orthogonal Space Tempering Potential.
test.OSTGradient(1) Manual Page
Name
test.OSTGradient - OSTGradient script tests the Orthogonal Space Tempering Potential.
Synopsis
test.OSTGradient [-hvV] [--meta] [--aa=<selection>] [--ac=<selection>] [-d=1. _ 0e-5 Å_] [--ga=ALL] [--ia=<selection>] [-l=-1] [--tol=1.0e-3 _ _ kcal/mol/Å] [--uc=<selection>] file
Description
Options
- -h, --help
-
Print command help and exit.
- --meta, --metaDynamics
-
Use a 1D metadynamics style bias.
- -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].
Gradient Options
- -d, --dx=1.0e-5 Å
-
Finite-difference step size.
- --ga, --gradientAtoms=ALL
-
Ranges of degrees of freedom to test [ALL, NONE, Range(s): 1-3,6-N].
- --tol, --tolerance=1.0e-3 kcal/mol/Å
-
Gradient error tolerance.
- -v, --verbose
-
Print out the energy for each step.
Alchemical Options
- --ac, --alchemicalAtoms=<selection>
-
Specify alchemical atoms [ALL, NONE, Range(s): 1-3,6-N].
- -l, --lambda=-1
-
Initial lambda value.
- --uc, --unchargedAtoms=<selection>
-
Specify atoms without electrostatics [ALL, NONE, Range(s): 1-3,6-N].
Arguments
- file
-
XYZ or PDB input file.