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Interatomic potential parameters for molecular dynamics simulations of RDX using a reactive force field: A validation study

✍ Scribed by Warrier, M; Pahari, P; Chaturvedi, S

Book ID
120659924
Publisher
Institute of Physics
Year
2012
Tongue
English
Weight
658 KB
Volume
377
Category
Article
ISSN
1742-6588

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## 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