Extension of the TraPPE force field to carbonate electrolyte solvents
| Abbreviation | Molecule |
|---|---|
| EC | Ethylene carbonate |
| PC | Propylene carbonate |
| DMC | Dimethyl carbonate |
| DEC | Diethyl carbonate |
| DME | Dimethoxyethane |
ffnonbonded.itp contains the mass and Lennard-Jones parameters of each atom type. The charges in this file are generally overwritten by the charges given in the molecule-specific itp files. ffbonded.itp contains parameters for bond, angle and dihedral interactions. Dihedrals use Gromacs type 3 (Ryckaert-Bellemans or OPLS form).
This contains molecule-specific itp files, which specify the atom names, charges and bond connectivity for each molecule. Gromacs locates the parameters for the bonded interactions from ffbonded.itp (in the forcefield folder).
Files containing atom coordinates of each molecule. The order of the atoms in these files should match the corresponding itp files.
Gromacs molecular dynamics parameter (mdp) files. mdp_NPT_eq.mdp is for equilibration and will generate initial atom velocities and use the Berendsen barostat.
[1] J. Phys. Chem. B 2004, 108, 17596-17605 (TraPPE-6 ethers/glycols)
[2] J. Phys. Chem. B 2009, 113, 6415–6425 (TraPPE acrylate)
[3] J. Phys. Chem. B 2012, 116, 11234−11246 (TraPPE cyclic ether)
[4] J. Phys. Chem. B 2004, 108, 2016-2027 (Masia EC)