GEM*: A Molecular Electronic Density--Based Force Field for Classical Molecular Dynamics Simulations

R. Duke (1) , O. Starovoytov (1) , J.-P. Piquemal (2, 3) , G. A. Cisneros (1)

1 Wayne State University [Detroit]
2 University of Texas at Austin [Austin]
3 LCT - Laboratoire de chimie théorique

Domaines: Chimie théorique et/ou physique

R. Duke, O. Starovoytov, J.-P. Piquemal, G. A. Cisneros. GEM*: A Molecular Electronic Density--Based Force Field for Classical Molecular Dynamics Simulations . Journal of Chemical Theory and Computation, 2014, 10, pp.1361-1365. ⟨10.1021/ct500050p⟩. ⟨hal-01287209⟩