Coarse-grained molecular simulation has become a popular tool for modelling simple and complex fluids alike. The defining aspects of a coarse grained model are the force field parameters, which must be determined for each particular fluid. Since the number of molecular fluids of interest in nature and in engineering processes is immense, constructing force field parameter tables by individually fitting to experimental data is a futile task. A step towards solving this challenge was taken recently by Mejia et al., who proposed a correlation that provides SAFT-γ Mie force field parameters for a fluid provided one knows the critical temperature, the acentric factor and a liquid density, all relatively accesible properties. Building on this, we...
The Open Force Field Iniative seeks to to automate force field development in order to advance force...
Motivation: The molecular dynamics simulation package GROMACS (Hess et al., 2008) is a widely used t...
The development of accurate molecular mechanics force fields is a significant challenge that must be...
We describe here raaSAFT, a Python code that enables the setup and running of coarse-grained molecul...
In this work, we develop coarse-grained (CG) force fields for water, where the effective CG intermol...
In spite of the vast array of modelling techniques and force fields available, the study of the phas...
AbstractThe SAFT-γ coarse graining methodology (Avendaño et al., 2011) is used to develop force fiel...
In this work, the analytical SAFT-γ Mie equation of state (EoS) is used in the efficient development...
We present a corresponding states correlation based on the description of fluid phase properties by ...
The growth of machine learning as a predictive tool in biochemical research has led to an increased ...
This work is framed within the Ninth Industrial Fluid Properties Simulation Challenge, with the aim ...
Association, most typically hydrogen bonding, is represented in the thermodynamic perturbation theor...
The development of accurate molecular mechanics force fields is a significant challenge that must be...
Computer-aided drug design utilizes force fields to simulate chemical structures. Force fields are s...
Molecular simulations have become a mainstream tool of the physical sciences. In spite of their succ...
The Open Force Field Iniative seeks to to automate force field development in order to advance force...
Motivation: The molecular dynamics simulation package GROMACS (Hess et al., 2008) is a widely used t...
The development of accurate molecular mechanics force fields is a significant challenge that must be...
We describe here raaSAFT, a Python code that enables the setup and running of coarse-grained molecul...
In this work, we develop coarse-grained (CG) force fields for water, where the effective CG intermol...
In spite of the vast array of modelling techniques and force fields available, the study of the phas...
AbstractThe SAFT-γ coarse graining methodology (Avendaño et al., 2011) is used to develop force fiel...
In this work, the analytical SAFT-γ Mie equation of state (EoS) is used in the efficient development...
We present a corresponding states correlation based on the description of fluid phase properties by ...
The growth of machine learning as a predictive tool in biochemical research has led to an increased ...
This work is framed within the Ninth Industrial Fluid Properties Simulation Challenge, with the aim ...
Association, most typically hydrogen bonding, is represented in the thermodynamic perturbation theor...
The development of accurate molecular mechanics force fields is a significant challenge that must be...
Computer-aided drug design utilizes force fields to simulate chemical structures. Force fields are s...
Molecular simulations have become a mainstream tool of the physical sciences. In spite of their succ...
The Open Force Field Iniative seeks to to automate force field development in order to advance force...
Motivation: The molecular dynamics simulation package GROMACS (Hess et al., 2008) is a widely used t...
The development of accurate molecular mechanics force fields is a significant challenge that must be...