BioSimSpace.Protocol.FreeEnergy

BioSimSpace.Protocol.FreeEnergy

Methods

__init__([lam, lam_vals, min_lam, max_lam, ...])	Constructor.
getForceConstant()	Return the force constant for the restraint.
getLambda()	Get the value of the perturbation parameter.
getLambdaIndex()	Get the index of the lambda value within the lambda array.
getLambdaValues()	Get the list of lambda values.
getPerturbationType()	Get the perturbation type.
getPressure()	Return the pressure.
getReportInterval()	Return the interval between reporting statistics.
getRestartInterval()	Return the interval between saving restart confiugrations, and/or trajectory frames.
getRestraint()	Return the type of restraint.
getRunTime()	Return the running time.
getTemperature()	Return temperature.
getThermostatTimeConstant()	Return the time constant for the thermostat.
getTimeStep()	Return the time step.
isRestart()	Return whether this restart simulation.
restraints()	Return a list of the supported restraint keywords.
setForceConstant(force_constant)	Set the force constant for the restraint.
setLambdaValues(lam[, lam_vals, min_lam, ...])	Set the list of lambda values.
setPerturbationType(perturbation_type)	Set the perturbation type.
setPressure(pressure)	Set the pressure.
setReportInterval(report_interval)	Set the interval at which statistics are reported.
setRestart(restart)	Set the restart flag.
setRestartInterval(restart_interval)	Set the interval between saving restart confiugrations, and/or trajectory frames.
setRestraint(restraint)	Set the type of restraint.
setRunTime(runtime)	Set the running time.
setTemperature(temperature)	Set the temperature.
setThermostatTimeConstant(...)	Set the time constant for the thermostat.
setTimeStep(timestep)	Set the time step.

alias of FreeEnergyProduction