UniVersity of Minnesota / UniVersity of Maryland / Supercomputing Institute / /
IndustryTerm
potential energy convergence / intermolecular interaction energy / internal energy terms / alanine dipeptide potential energy surface / large systems / latter systems / torsional potential energy surface / energy conservation / e-au / energy convergence / ith interaction site / average energy / ith atomic site / ith site / relative energy / model systems / potential energy / liquid systems / Potential energy surfaces / corrected energy contour / gas-phase dipole moments / potential energy surface / computing / polarization energy / atomic site / condensed-phase systems / molecular systems / gas phase / potential energy functions / energy terms / energy / gas-phase molecule / polarizable site / /
Organization
School of Pharmacy / UniVersity of Maryland / Department of Pharmaceutical Sciences / Alkanes Wangshen Xie / † Jingzhi Pu / † Alexander D. MacKerell / Jr. / * / ‡ and Jiali Gao* / † Department of Chemistry / UniVersity of Minnesota / Minneapolis / Chemistry and Supercomputing Institute / /
1878 J. Chem. Theory Comput. 2007, 3, [removed]Development of a Polarizable Intermolecular Potential Function (PIPF) for Liquid Amides and Alkanes