Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes?

Molecular Dynamics Simulation of the Nucleation and Gelation Process for a Waxy Crude Oil Multiphase System under Different Physical–Chemical Influencing Factors

(2019) Yifan Gan et al.   ENERGY & FUELS

Molecular Dynamics Simulation of Pure n-Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields

(2019) Konstantinos D. Papavasileiou et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Promoting transparency and reproducibility in enhanced molecular simulations

(2019)   NATURE METHODS

Self-diffusion coefficients of methane/n-hexane mixtures at high pressures: An evaluation of the finite-size effect and a comparison of force fields

(2019) Thiago J.P. dos Santos et al.   JOURNAL OF SUPERCRITICAL FLUIDS

Molecular Dynamics Simulations of the Oil-Detachment from the Hydroxylated Silica Surface: Effects of Surfactants, Electrostatic Interactions, and Water Flows on the Water Molecular Channel Formation

(2018) Jian Tang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular dynamics simulations of the crystallization process of n-alkane mixtures and the resulting thermal conductivity

(2018) Yi Zeng et al.   ENERGY & FUELS

Computer modelling of the surface tension of the gas–liquid and liquid–liquid interface

(2016) Aziz Ghoufi et al.   CHEMICAL SOCIETY REVIEWS

Dispersion Corrections to the Surface Tension at Planar Surfaces

(2016) Linnea Lundberg et al.   Journal of Chemical Theory and Computation

Molecular Dynamics Simulation of the Oil Detachment Process within Silica Nanopores

(2016) Hui Yan et al.   Journal of Physical Chemistry C

A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants

(2016) James Ewen et al.   Materials

A new AMBER-compatible force field parameter set for alkanes

(2014) Alexei M. Nikitin et al.   JOURNAL OF MOLECULAR MODELING

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

CHARMM36 United Atom Chain Model for Lipids and Surfactants

(2013) Sarah Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

New Interaction Parameters for Charged Amino Acid Side Chains in the GROMOS Force Field

(2012) Maria M. Reif et al.   Journal of Chemical Theory and Computation

Optimization of the OPLS-AA Force Field for Long Hydrocarbons

(2012) Shirley W. I. Siu et al.   Journal of Chemical Theory and Computation

Definition and testing of the GROMOS force-field versions 54A7 and 54B7

(2011) Nathan Schmid et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

Optimization of linear and branched alkane interactions with water to simulate hydrophobic hydration

(2011) Henry S. Ashbaugh et al.   JOURNAL OF CHEMICAL PHYSICS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The short range anion-H interaction is the driving force for crystal formation of ions in water

(2009) José Alejandre et al.   JOURNAL OF CHEMICAL PHYSICS