Real Space Molecular Dynamics
Molecular dynamics on a Real Space target.
Usage: ffxc realspace.Dynamics [-ho] [--wA=1.0] [-b=Bussi] [-d=1.0] [-i=Verlet] [-k=1.0] [-n=1000000] [-r=0.25] [-t=298.15] [-w=10.0] [-X=<data> <data>]... files...
Molecular dynamics on a Real Space target.
files... PDB and Real Space input files.
--wA, --dataWeight=1.0 The weight of the real space data (wA).
-b, --thermostat=Bussi Thermostat: [Adiabatic / Berendsen / Bussi].
-d, --dt=1.0 Time discretization step in femtoseconds.
-h, --help Print this help message.
-i, --integrator=Verlet Integrator: [Beeman / Respa / Stochastic / Verlet].
-k, --checkpoint=1.0 Interval to write out restart files (.dyn, .his, etc).
-n, --numberOfSteps=1000000 Number of molecular dynamics steps.
-o, --optimize Optimize and save low-energy snapshots.
-r, --report=0.25 Interval to report thermodynamics (psec).
-t, --temperature=298.15 Temperature (Kelvin).
-w, --write=10.0 Interval to write out coordinates (psec).
-X, --data=<data> <data> Specify input data filename, and its weight (wA) (e.g. -X filename 1.0).