Force Field Database

This database is a collection of the molecular models used in some publications of the Colina Research Group at the University of Florida.

Select a molecule by navigating the drop down menu below to obtain information on the force field functional forms and parameters used in published articles. For each model, you may download data files containing all necessary molecular modeling information. If using any of the information provided in this database, please cite the corresponding paper, as listed on the webpage for each model.

Please select an option from the drop down menu to access the force field information:

Search by Monomer/Molecule:

Monomers:

Molecules:

Contributors

Coray Colina - University of Florida
Kyle E. Hart - Penn State
Lauren J. Abbott - Penn State
Michael E. Fortunato - University of Florida
Akshay Mathavan - University of Florida
Akash Mathavan - University of Florida
Farhad Ramezanghorbani - University of Florida

Funding
Funding for this project is provided by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award DE-FG02-17ER16362, as part of the Computational Chemical Sciences Program. Funding for this project was initially provided by the National Science Foundation Grant (DMR0908781 and DMR1310258).

Choose a Different Molecular Model:

Search by Monomer/Molecule:

Monomers:

Molecules:

Picture Name

Download Information

Provided in this zipped folder is the force field information used for the monomer model of this polymer, including: a LAMMPS data file (.lmps), a PDB file (.pdb), a picture (.png), and a ChemDraw file (.cdx).

Citation

Please site the following article when using this information:

Hart, K. E.; Colina, C. M. “Estimating gas permeability and permselectivity of microporous polymers.” J. Membr. Sci 2014, 468, 259-268

Parameters

A naming scheme is used in this work for each united atom bead. The naming scheme used is:

[element][type][hydrogens]

[element]: the chemical element of the atom

[type]: the chemical environment of the atom,

A = Aromatic, H = Tetrahedral, L = Linear, P = Trigonal Planar, S = Shared Aromatic, K = Ketone

[hydrogens]: the number of bonded hydrogen atoms in the pseudo atom

For example, CH2 is a tetrahedral carbon unit atom bead with two associated hydrogens. An “L” preceding a Linking atom type designates an atom being used in a Polymatic bonding step.

LAMMPS Parameters

Detailed information for the format of LAMMPS data files may be found in the documentation. The specific functional forms used in these data files are the following:

Units:
Atom Style:
Boundary Style:
Pair Style:
Pair Style Modify:
Long Range Coulombic:
Bond Style:
Angle Style:
Dihedral Style:
Improper Style:
Special Bonds Style:

References