Synopsis

test.EnergyOpenMM [-hV] [--ef1=-1] [--es1=1] file

Description

Compute the energy and gradient with both FFX and OpenMM.

Options

--ef1, --noElecFinal1=-1

Final no-electrostatics atom for 1st topology

--es1, --noElecStart1=1

Starting no-electrostatics atom for 1st topology

-h, --help

Print command help and exit.

-V, --version

Print the Force Field X version and exit.

Arguments

file

A PDB or XYZ coordinate file.