scripting_documentation/RosettaScripts/xsd/mover_CartesianMD

Autogenerated Tag Syntax Documentation:

CartesianMD calls Molecular Dynamics simulation in Rosetta with user-defined energy function. Runs NVT simulation (constant volume and temperature) with Berendsen thermostat. Integrator uses Velocity Verlet algorithm

<CartesianMD name="(&string;)" rattle="(&bool;)" scorefxn="(&string;)"
        scorefxn_obj="(&string;)" nstep="(&integer;)" temp="(&real;)"
        premin="(&integer;)" postmin="(&integer;)" report="(&integer;)"
        report_scorecomp="(&bool;)" selectmode="(&string;)" schfile="(&string;)" />

rattle: Use Rattle algorithm to constraint hydrogen locations. This automatically sets integration step = 2fs. Otherwise uses integration step = 1fs
scorefxn: Specify a scorefunction to run MD simulation with
scorefxn_obj: Optional, identical to scorefxn unless specified. Specify a scorefunction to use as objective function for selecting a pose from trajectory. This will be used only when selectmode="minobj"
nstep: Number of steps to simulate. With Rattle on (default) each step is 2fs, and hence, nstep=10000 will be 20ps
temp: Reference temperature for constant temperature simulation. Recommended values: 150~200K for talaris2014_cart and ~250 for beta_nov15_cart
premin: Steps of Cartesian minimization before MD simulation
postmin: Steps of Cartesian minimization after MD simulation
report: By how often the mover reports the simulation status to log
report_scorecomp: Whether to report score components to log
selectmode: How to select single pose from the trajectory. "final" to take the final pose, "minobj" to take the lowest objective function (by scorefxn_obj) pose
schfile: Use user-defined schedule file. This overrides any other flags or options. Syntax: "sch [temperature] [nsteps]" to run simulation, or "repack" to repack side-chains

scripting_documentation/RosettaScripts/xsd/mover_CartesianMD_type