𝔖 Bobbio Scriptorium
✦   LIBER   ✦

FFopt: An Automated Molecular Dynamics Force Field Parameter Optimization

✍ Scribed by Fogarty, Joseph C.; van Duin, Adri C.T.; Grama, Ananth Y.; Pandit, Sagar A.

Book ID
119207746
Publisher
Biophysical Society
Year
2011
Tongue
English
Weight
63 KB
Volume
100
Category
Article
ISSN
0006-3495

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Validation of nitroxyl spin-label force-
Validation of nitroxyl spin-label force-field parameters through molecular dynamics simulations
✍ Christopher J. Van Zele; Mark A. Cunningham; Marvin W. Makinen 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 186 KB

## Abstract A molecular mechanics parameter set for the nitroxyl spin‐label 3‐formyl‐2,2,5,5‐tetramethyl‐1‐oxypyrroline was developed by application of Gaussian94 at the HF/6‐31G(d) level suitable for use in molecular dynamics simulations. The parameter set was validated through molecular dynamics

New all-atom force field for molecular d
New all-atom force field for molecular dynamics simulation of an AlPO4-34 molecular sieve
✍ Matej Praprotnik; Stanko Hočevar; Milan Hodošček; Matej Penca; Dušanka Janežič 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 294 KB

## Abstract A force field of the triclinic framework of AlPO~4~‐34, important in methanol–hydrocarbon conversion reactions, was developed using an empirical potential function. Molecular dynamics simulation of an AlPO~4~‐34 triclinic framework segment of 1216 atoms, containing the template molecule