Development and application of the trappe force field

TY - JOUR

T1 - Development and application of the trappe force field

AU - Siepmann, J. Ilja

AU - Wick, Collin D.

AU - Stubbs, John M.

AU - Zhang, Ling

AU - Rai, Neeraj

N1 - This presentation will describe the extension of the transferable potentials for phase equilibria (TraPPE) force field to ammonia, to amine, nitro, nitrile and amide functionalities, and to aromatic heterocycles. In many cases, the same parameters for a functional group are used for both united-atom and explicit-hydrogen representations of alkyl tails.

PY - 2005/1/1

Y1 - 2005/1/1

UR - https://experts.umn.edu/en/publications/development-and-application-of-the-trappe-force-field

M3 - Article

JO - 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase

JF - 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase

ER -