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FIRE state updater

Publisher: OneAngstrom

Updated: August 28, 2020


Latest versions

Windows: 0.8.3 on SAMSON 0.12.0

Linux: 0.8.3 on SAMSON 0.12.0

Mac: 0.8.3 on SAMSON 0.12.0

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FIRE state updater

Publisher: OneAngstrom

Updated: August 28, 2020


Latest versions:

- Windows: 0.8.3 on SAMSON 0.12.0

- Linux: 0.8.3 on SAMSON 0.12.0

- Mac: 0.8.3 on SAMSON 0.12.0

Optimize molecular structures with FIRE.

This SAMSON Element 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.

FIRE Relaxation

References

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