DOI: 10.5281/zenodo.3561004
title: GMX_lipid17.ff: Gromacs Port of the amber LIPID17 force field

description: This is a Gromacs port of the amber LIPID17 force field. To use this force field, the user can construct the lipid bilayer using Charmm-GUI and convert the atom names to the amber atom names using charmmlipid2amber.py. This port has also retained the modular feature of the LIPID17 force field, where the user can customise the head group or acryl chain and use pdb2gmx to construct the topology. The coordinate files for the amber lipids can also be obtained from the `gro` folder. The force field `lipid17.ff`, itp file `lipid17.itp` and a custom PI head group are all included in the attached compressed file. For the details of the generation and validation protocol, please consult the relevant Github page.
description: {"references": ["Dickson, C. J.; Madej, B. D.; Skjevik, A. A.; Betz, R. M.; Teigen, K.; Gould, I. R.; Walker, R. C., Lipid14: The Amber Lipid Force Field. Journal of chemical theory and computation 2014, 10 (2), 865-879.", "Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F., Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra. Angew Chem Int Ed Engl 2017, 56 (46), 14763-14769.", "Bannwarth, C.; Ehlert, S.; Grimme, S., GFN2-xTB\u2014An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions. Journal of Chemical Theory and Computation 2019, 15 (3), 1652-1671.", "Grimme, S., Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations. Journal of Chemical Theory and Computation 2019, 15 (5), 2847-2862.", "Marenich, A. V.; Cramer, C. J.; Truhlar, D. G., Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions. The Journal of Physical Chemistry B 2009, 113 (18), 6378-6396.", "Zhao, Y.; Schultz, N. E.; Truhlar, D. G., Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions. Journal of Chemical Theory and Computation 2006, 2 (2), 364-382.", "Lu, T.; Chen, F., Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 2012, 33 (5), 580-92.", "Alecu, I. M.; Zheng, J.; Zhao, Y.; Truhlar, D. G., Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries. Journal of Chemical Theory and Computation 2010, 6 (9), 2872-2887.", "Grimme, S.; Ehrlich, S.; Goerigk, L., Effect of the damping function in dispersion corrected density functional theory. Journal of Computational Chemistry 2011, 32 (7), 1456-1465.", "Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H., A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. The Journal of Chemical Physics 2010, 132 (15), 154104.", "Brandenburg, J. G.; Bannwarth, C.; Hansen, A.; Grimme, S., B97-3c: A revised low-cost variant of the B97-D density functional method. The Journal of Chemical Physics 2018, 148 (6), 064104."]}