1.
J Chem Phys
; 143(16): 164509, 2015 Oct 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26520529
RESUMO
We propose a new deformable free energy method for generating a free-energy coarse-graining potential for C60. Potentials generated from this approach exhibit a strong temperature dependence and produce excellent agreement with benchmark fully atomistic molecular dynamics simulations. Parameter sets for analytical fits to this potential are provided at four different temperatures.