Synopsis

test.CoformerBindingSearch [-hV] [--coformerOnly] [--eh] [--gk] [--noMin] [--tscan] [--eps=.01] [--maxIter=10000] [--skipHomodimerNumber=-1] [--solventDielectric=78. _ 4_] files…​

Description

Calculates interaction energies of different molecular orientations and saves low energy orientations.

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.