Calculates interaction energies of different molecular orientations and saves low energy orientations.
test.CoformerBindingSearch(1) Manual Page
Name
test.CoformerBindingSearch - Calculates interaction energies of different molecular orientations and saves low energy orientations.
Synopsis
test.CoformerBindingSearch [-hV] [--coformerOnly] [--eh] [--gk] [--noMin] [--tscan] [--eps=.01] [--maxIter=10000] [--skipHomodimerNumber=-1] [--solventDielectric=78. _ 4_] files…
Description
Options
- --coformerOnly
-
Only conformation search the coformer.
- --eh, --excludeH
-
Only include H bonded to electronegative atoms in conformations.
- --eps=.01
-
Gradient cutoff for minimization.
- --gk
-
Use generalized kirkwood solvent.
- -h, --help
-
Print command help and exit.
- --maxIter=10000
-
Max iterations for minimization.
- --noMin, --noMinimize
-
Don’t minimize or torsion scan after conformations are generated. Useful for testing.
- --skipHomodimerNumber=-1
-
Skip conformation search on input dimer one or two.
- --solventDielectric=78.4
-
Sets the gk solvent dielectric constant.
- --tscan, --torsionScan
-
During sampling, statically scan torsions after direct minimization to find the lowest energy conformation.
- -V, --version
-
Print the Force Field X version and exit.
Arguments
- files…
-
XYZ input file.