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FIRE state updater

Publisher: CLEMENT BEITONE

Updated: August 28, 2019


Latest versions

Windows: 0.8.2 on SAMSON 0.8.5

Linux: 0.8.2 on SAMSON 0.8.5

Mac: 0.8.2 on SAMSON 0.8.5

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FIRE state updater

Publisher: CLEMENT BEITONE

Updated: August 28, 2019


Latest versions:

- Windows: 0.8.2 on SAMSON 0.8.5

- Linux: 0.8.2 on SAMSON 0.8.5

- Mac: 0.8.2 on SAMSON 0.8.5

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