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ff

Purpose

Arguments

usage description
ff run [on|off|tog]Enables running of forcefield on force objects
ff step [N]Runs the forcefield for [N=1] timesteps and then stops
ff tsLen [N]sets timestep length to [N]
ff covalentFailDist [N]sets covalent bonding fail distance (distance which bonded atoms can drift from bond limits)
ff zeroVel [on|off|tog]sets velocities of force objects to zero at start of each timestep
ff maxStericDist [N]sets maximum distance for steric interactions (distance between force object center-of-masses)
ff maxElectroDist [N]sets maximum distance for electrostatic interactions (distance between charged atoms)
ff maxHbondDist [N]sets maximum distance for hydrogen bonding interactions (distance between hydrogen and acceptor atom)
ff maxRingStackDist [N]sets maximum distance for ring stacking interactions (distance between ring center-of-masses)
ff hbondScaleForce [N]sets scale factor for hydrogen bond force
ff covalentScaleForce [N]sets scale factor for covalent bonds
ff ringStackScaleForce [N]sets scale factor for aromatic ring stacking interactions
ff electroScaleForce [N]sets scale factor for electrostatic interactions
ff stericForceEnabled [on|off|tog]Enables steric force
ff torsionForceEnabled [on|off|tog]Enables torsion force
ff hbondForceEnabled [on|off|tog]Enables hbond force
ff covalentForceEnabled [on|off|tog]Enables covalent bond force
ff ringStackForceEnabled [on|off|tog]Enables ring-stacking force
ff electroForceEnabled [on|off|tog]Enables electrostatic force
ff movementEnabled [on|off|tog]Enables timestep movement
ff linFriction [N]sets friction factor on linear movement
ff rotFriction [N]sets friction factor on rotational movement
ff maxMove [N]sets limit on maximum linear movement in a timestep
ff maxRot [N]sets limit on maximum rotational movement in a timestep
ff nbeProject [N]sets projection of non-bonding electrons along atom radius, as a fraction of the vdw boundary
ff stericAttractExp [N]sets steric force attraction exponent
ff stericRepulseExp [N]sets steric force repulsion exponent
ff vdwTorsionScale [N]sets the scaling factor for van der waals radii used in torsion force calculation
ff hbElectroScale [N]sets the scaling factor for hydrogen bond electrostatic force
ff hbElectroCalcEnabled [on|off|tog]Enables hydrogen-bonding electrostatic force
ff volBounceEnabled [on|off|tog]Enables bouncing off volume boundaries
ff volBounceForce [N]Sets/shows magnitude of volume bounce force
ff energyCalcEnabled [on|off|tog]Enables energy calculation in addition to force calculation
ff reportStats reports interaction statistics for most recent timestep
ff timestepsPerTick [N]sets the number of timesteps that are done in each application timer event tick
ff reset Resets the timestep context to initial state (clears timestep statistics and count), but does not change current ff parameters.
ff resetTsCount Resets the timestep counter to zero.
ff setFfParamDefaults Sets the timestep parameters to default values.
ff paramsWrite <outFileName>Writes all forcefield global settings to 'outFileName'.
ff paramsRead <inFileName>Reads all forcefield global settings from 'inFileName'.
ff paramsReport Reports all forcefield global settings to status window.
ff fo Force Object commands
ff movie Forcefield movie commands.
ff cfc Custom Force Container commands

Remarks

Examples


See Also: