Ontology highlight
ABSTRACT:
SUBMITTER: Wildman J
PROVIDER: S-EPMC4980687 | biostudies-literature | 2016 Aug
REPOSITORIES: biostudies-literature
Wildman Jack J Repiščák Peter P Paterson Martin J MJ Galbraith Ian I
Journal of chemical theory and computation 20160721 8
We describe a general scheme to obtain force-field parameters for classical molecular dynamics simulations of conjugated polymers. We identify a computationally inexpensive methodology for calculation of accurate intermonomer dihedral potentials and partial charges. Our findings indicate that the use of a two-step methodology of geometry optimization and single-point energy calculations using DFT methods produces potentials which compare favorably to high level theory calculation. We also report ...[more]