Find SAFT-gamma Mie force field parameters. Download models for running with HOOMD or GROMACS. Easily set up coarse grained molecular dynamics.
http://www.bottledsaft.org/
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Bottled SAFT: force field parameters for 6000+ molecular fluids | bottledsaft.org Reviews
https://bottledsaft.org
Find SAFT-gamma Mie force field parameters. Download models for running with HOOMD or GROMACS. Easily set up coarse grained molecular dynamics.
bottledsaft.org
Bottled SAFT: force field parameters for 6000+ molecular fluids
http://www.bottledsaft.org/index
SAFT-γ Mie, bottled. Run your own compound. Build with the blocks. SAFT-γ Mie, bottled. The SAFT-γ Mie force field is a powerful approach to coarse-grained molecular dynamics: the parameters for the model of a substance are computed from its thermophysical properties, removing the need for tuning models to atomistic simulations. The theory also provides a corresponding equation of state. Here we make the power accessible to anyone. Run your own compound. Build with the blocks. This page produces the forc...
Bottled SAFT: force field parameters for 6000+ molecular fluids
http://www.bottledsaft.org/custom
SAFT-γ Mie, bottled. Run your own compound. Build with the blocks. Run the M&M correlation for your own compound. Input the data below. If you fill out the compound name and bibliographic reference, we will store your data. The critical properties and the acentric factor are required. For the liquid density at T = 0.7 * Tc, you can either provide the value (best) or it can be estimated from a Rackett equation. Name of the compound (optional)? Input just a number, in K. Input just a number, in bar.
Bottled SAFT: force field parameters for 6000+ molecular fluids
http://www.bottledsaft.org/heteronuclear
SAFT-γ Mie, bottled. Run your own compound. Build with the blocks. Build your own heteronuclear model. This page is under construction. For now, there is just a demo to get you the SMILES representation.
Bottled SAFT: force field parameters for 6000+ molecular fluids
http://www.bottledsaft.org/about
SAFT-γ Mie, bottled. Run your own compound. Build with the blocks. The team behind the SAFT-γ Mie approach is based in the Molecular Systems Engineering. Group at Imperial College London. This website originated from a collaboration with Åsmund Ervik at SINTEF Energy Research / the Norwegian University of Science and Technology (NTNU). If you wish to contact us, please send an email to Åsmund (aaervik at gmail.com) and your request will be forwarded to the appropriate person in the group.
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molecularsystemsengineering.org
SAFT - Molecular Systems Engineering
http://www.molecularsystemsengineering.org/saft.html
You caught us while working on this page , and it is still unfinished. These are some of the key papers which describe in detail the current versions of SAFT from the MSE team. This is our Opus Magna, the seminal paper on the EoS: Papaioannou et al. "Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments" J. Chem. Phys. 140, 054107 (2014) . link. Simple version (easy to code). Presents the M&M correlation that links the molecu...
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Bottled SAFT: force field parameters for 6000+ molecular fluids
SAFT-γ Mie, bottled. Run your own compound. Build with the blocks. SAFT-γ Mie, bottled. The SAFT-γ Mie force field is a powerful approach to coarse-grained molecular dynamics: the parameters for the model of a substance are computed from its thermophysical properties, removing the need for tuning models to atomistic simulations. The theory also provides a corresponding equation of state. Here we make the power accessible to anyone. Run your own compound. Build with the blocks. This page produces the forc...
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