Towards Molecular Simulations that are Transparent, Reproducible, Usable By Others, and Extensible (TRUE)

Autor: Thompson, Matthew W., Gilmer, Justin B., Matsumoto, Ray A., Quach, Co D., Shamaprasad, Parashara, Yang, Alexander H., Iacovella, Christopher R., McCabe, Clare, Cummings, Peter T.

Systems composed of soft matter (e.g., liquids, polymers, foams, gels, colloids, and most biological materials) are ubiquitous in science and engineering, but molecular simulations of such systems pose particular computational challenges, requiring t

Externí odkaz: http://arxiv.org/abs/2003.02031

Open-source molecular modeling software in chemical engineering

Autor: Cummings, Peter T, Gilmer, Justin B

Publikováno v: In Current Opinion in Chemical Engineering March 2019 23:99-105

Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.

Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.

Towards Molecular Simulations that are Transparent, Reproducible, Usable By Others, and Extensible (TRUE).

Autor: Thompson MW; Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA.; Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USA., Gilmer JB; Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA.; Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USA., Matsumoto RA; Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA.; Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USA., Quach CD; Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA.; Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USA., Shamaprasad P; Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA.; Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USA., Yang AH; Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA.; Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USA., Iacovella CR; Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA.; Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USA., Cabe CM; Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA.; Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USA., Cummings PT; Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA.; Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USA.

Publikováno v: Molecular physics [Mol Phys] 2020; Vol. 118 (9-10). Date of Electronic Publication: 2020 Apr 08.