This extension provides an Fast Inertial Relaxation Engine (FIRE) - an efficient optimizer for molecular structures.

The FIRE implementation is based on Bitzek E., Koskinen P., Gahler F., Moseler M., Gumbsch P. Structural relaxation made simple. Physical review letters 97.17 (2006): 170201.

Usage

Apply a simulator with an interaction model (force field) you want and FIRE as a state updater.

See the tutorial on FIRE for more information.

References

This extension has been originally created by Clement Beitone as a part of his research work at NANO-D, Inria.