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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.
FIRE state updater is an extension for SAMSON,
the integrated platform for molecular design.

To use FIRE state updater:

1. Create your free account and choose a molecular design plan
2. Download and install SAMSON on your computer
3. Come back to this page to add the extension to your account


When you restart SAMSON, the extension will be automatically installed
and will be usable directly from within SAMSON.
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