We present a new software package called M-Chem that is designed from scratch in C++ and parallelized on shared-memory multi-core architectures to facilitate efficient molecular simulations. Currently, M-Chem is a fast molecular dynamics (MD) engine that supports the evaluation of energies and force...
Détails bibliographiques
| Publié dans: | Molecular physics. - 1993. - 121(2023), 9-10 vom: 14.
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| Auteur principal: |
Witek, Jagna
(Auteur) |
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| Autres auteurs: |
Heindel, Joseph P,
Guan, Xingyi,
Leven, Itai,
Hao, Hongxia,
Naullage, Pavithra,
LaCour, Allen,
Sami, Selim,
Menger, M F S J,
Cofer-Shabica, D Vale,
Berquist, Eric,
Faraji, Shirin,
Epifanovsky, Evgeny,
Head-Gordon, Teresa |
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| Format: | Article en ligne
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| Langue: | English |
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| Publié: |
2023
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| Accès à la collection: | Molecular physics
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| Sujets: | Journal Article |
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