Property Estimator

The property estimator is a distributed framework from the Open Forcefield Consortium for storing, manipulating, and computing measured physical properties from simulation data.

Warning

This framework is still in pre-alpha and under heavy development. Although all steps have been taken to ensure correctness of the code and the results it produces, the authors accept no liability for any incorrectness any bugs or unintended behaviour may cause.

The framework currently has built in support for estimating the following properties:

Physical Property


Simulation
Reweighting
Implemented
Gradients
Implemented
Gradients
Density
Yes
Yes
Yes
Yes
Dielectric Constatant
Yes
Yes*
Yes
Yes*
Hvaporization
Yes
Yes
Yes
Yes*
Hmixing
Yes
Yes*
Yes
Yes*
Vexcess
Yes
Yes*
Yes
Yes*
Gsolvation
Yes*
No
No
No

* Entries marked with an asterisk are implemented but have not yet been extensively tested and validated.