OSTBias script tests the Transition-Tempered Orthogonal Space Random Walk Potential.
test.OSTBias(1) Manual Page
Name
test.OSTBias - OSTBias script tests the Transition-Tempered Orthogonal Space Random Walk Potential.
Synopsis
test.OSTBias [-hV] [--ef1=<noElecStop>] [--ef2=<noElecStop2>] [--es1=<noElecStart>] [--es2=<noElecStart2>] [--f1=<ligandStop>] [--f2=<ligandStop2>] [-l=<initialLambda>] [--s1=<ligandStart>] [--s2=<ligandStart2>] file…
Description
Options
- --ef1, --noElecFinal1=<noElecStop>
-
Final no-electrostatics atom for 1st topology
- --ef2, --noElecFinal2=<noElecStop2>
-
Final no-electrostatics atom for 2nd topology
- --es1, --noElecStart1=<noElecStart>
-
Starting no-electrostatics atom for 1st topology
- --es2, --noElecStart2=<noElecStart2>
-
Starting no-electrostatics atom for 2nd topology
- --f1, --final1=<ligandStop>
-
Final ligand atom for the 1st topology
- --f2, --final2=<ligandStop2>
-
Final ligand atom for the 2nd topology
- -h, --help
-
Print command help and exit.
- -l, --lambda=<initialLambda>
-
Initial lambda value.
- --s1, --start1=<ligandStart>
-
Starting ligand atom for 1st topology
- --s2, --start2=<ligandStart2>
-
Starting ligand atom for 2nd topology
- -V, --version
-
Print the Force Field X version and exit.
Arguments
- file…
-
A PDB or XYZ input file.