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SaveMachine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems
Gkeka, Paraskevi; Stoltz, Gabriel; Farimani, Amir Barati; Belkacemi, Zineb; Ceriotti, Michele; Chodera, John D.; Dinner, Aaron R.; Ferguson, Andrew L.; Maillet, Jean-Bernard; Minoux, Herve; Peter, Christine; Pietrucci, Fabio; Silveira, Ana; Tkatchenko, Alexandre; Trstanova, Zofia; Wiewiora, Rafal; Lelievre, Tony
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SaveNew methods: general discussion
Angulo, Gonzalo; Astumian, Raymond Dean; Beniwal, Vijay; Bolhuis, Peter G.; Dellago, Christoph; Ellis, John; Ensing, Bernd; Glowacki, David R.; Hammes-Schiffer, Sharon; Kaestner, Johannes K.; Lelievre, Tony; Makri, Nancy; Manolopoulos, David; Menzl, Georg; Miller, Thomas F.; Mulholland, Adrian; Oprzeska-Zingrebe, Ewa Anna; Parrinello, Michele; Pollak, Eli; Proppe, Jonny; Reiher, Markus; Richardson, Jeremy; Chowdhury, Priyadarshi Roy; Sanz, Eduardo; Schuette, Christof; Shalashilin, Dmitry; Szabla, Rafal; Taraphder, Srabani; Tiwari, Ambuj; Vanden-Eijnden, Eric; Vijaykumar, Adithya; Zinovjev, Kirill
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SaveApplication to large systems: general discussion
Althorpe, Stuart; Angulo, Gonzalo; Astumian, Raymond Dean; Beniwal, Vijay; Bolhuis, Peter G.; Brandao, Joao; Ellis, John; Fang, Wei; Glowacki, David R.; Hammes-Schiffer, Sharon; Hele, Timothy J. H.; Jonsson, Hannes; Lelievre, Tony; Makri, Nancy; Manolopoulos, David; Mebel, Alexander M.; Menzl, Georg; Miller, Thomas F., III; Parrinello, Michele; Piaggi, Pablo M.; Pollak, Eli; Chowdhury, Priyadarshi Roy; Sanz, Eduardo; Shalashilin, Dmitry; Skulason, Egill; Spezia, Riccardo; Taraphder, Srabani
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