Tetramethylammonium–acetate solution molecular dynamics simulations

<p><span>Simulation data used for the publication: "Ion pairing in aqueous tetramethylammonium&ndash;acetate solutions by neutron scattering and molecular dynamics simulations".</span></p> <p><span>GROMACS FFMD simulations:</span></p> <ul> <li> <p><span>SI-charmm-full</span></p> </li> <li> <p><span>SI-charmm-ecc85</span></p> </li> <li> <p><span>SI-charmm-ecc75</span></p> </li> <li> <p><span>SI-charmm-lowCH</span></p> </li> <li> <p><span>SI-charmm-lowCO</span></p> </li> <li> <p><span>SI-charmm-highCO</span></p> </li> <li> <p><span>SI-amber-full</span></p> </li> <li> <p><span>SI-amber-ecc85</span></p> </li> <li> <p><span>SI-amber-ecc75</span></p> </li> <li> <p><span>SI-FFMD-for-AIMD-1tma-1acet</span></p> </li> </ul> <p><span>CP2K AIMD simulation:&nbsp;</span></p> <ul> <li> <p><span>SI-AIMD</span></p> </li> </ul>