meld.system.temperature.REST2Scaler

class meld.system.temperature.REST2Scaler(reference_temperature, temperature_scaler)[source]

Bases: object

Scaler for REST2

Scales protein-protein and protein-water interactions without scaling water-water interactions, rather than scaling the temperature.

When performing REST2 simulations, typically the system temperature is kept fixed at 300K. Then the psuedo-temperature of non-solvent nonbonded and torsion interactions is adjusted based on the temperature_scaler parameter according to: scale = reference_temperature / temperature_scaler(alpha)

__init__(reference_temperature, temperature_scaler)[source]

Initialize a REST2Scaler

Parameters

reference_temperature (Quantity) – this should be set to the temperature of the simulation, usually 300K
temperature_scaler (TemperatureScaler) – the psuedo-temperature to adjust nonbonded and torsion parameters of REST2

Methods

__init__(reference_temperature, ...)

Initialize a REST2Scaler