Compute the energy and gradient with both FFX and OpenMM.
test.EnergyOpenMM(1) Manual Page
Name
test.EnergyOpenMM - Compute the energy and gradient with both FFX and OpenMM.
Synopsis
test.EnergyOpenMM [-hV] [--ef1=-1] [--es1=1] file
Description
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.