Published November 7, 2024 | Version v1
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Tetramethylammonium–acetate solution molecular dynamics simulations

Authors/Creators

  • 1. ROR icon Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry

Description

Simulation data used for the publication: "Ion pairing in aqueous tetramethylammonium–acetate solutions by neutron scattering and molecular dynamics simulations".

GROMACS FFMD simulations:

  • SI-charmm-full

  • SI-charmm-ecc85

  • SI-charmm-ecc75

  • SI-charmm-lowCH

  • SI-charmm-lowCO

  • SI-charmm-highCO

  • SI-amber-full

  • SI-amber-ecc85

  • SI-amber-ecc75

  • SI-FFMD-for-AIMD-1tma-1acet

CP2K AIMD simulation: 

  • SI-AIMD

Files

Files (6.7 GB)

Name Size
md5:e4f349664c99f67af51578131c8de39a
176.1 MB Download
md5:265e0d68e00a34f10ed12dded3e116f2
6.6 GB Download