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An efficient implementation of a QM–MM method in SIESTA

✍ Scribed by Carlos F. Sanz-Navarro; Rogeli Grima; Alberto García; Edgar A. Bea; Alejandro Soba; José M. Cela; Pablo Ordejón

Book ID
105886567
Publisher
Springer
Year
2010
Tongue
English
Weight
470 KB
Volume
128
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES

The implementation of a fast and accurat
The implementation of a fast and accurate QM/MM potential method in Amber
✍ Ross C. Walker; Michael F. Crowley; David A. Case 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 286 KB

## Abstract Version 9 of the Amber simulation programs includes a new semi‐empirical hybrid QM/MM functionality. This includes support for implicit solvent (generalized Born) and for periodic explicit solvent simulations using a newly developed QM/MM implementation of the particle mesh Ewald (PME)