Pure POPC Membrane Molecular Dynamics Simulation with Drude Polarizable Force Field

500 nanoseconds of molecular dynamics simulation of a pure POPC lipid membrane using the Charmm-Drude polarizable force field. The system contains 128 POPC lipids, 52 CaCl2 molecules, and 6400 SWM4 water molecules, simulated with OpenMM 7.4.1. The dataset was created by Batuhan Kav of Forschungszentrum Jülich.

Use Cases

• Validate the Charmm-Drude polarizable force field based on membrane structure and dynamics.
• Analyze ion-lipid interactions based on the presence of 450mM CaCl2.
• Benchmark molecular dynamics simulation software based on the OpenMM 7.4.1 platform.
• Study lipid bilayer properties based on the 128-lipid pure POPC system.

Strengths

• 500-nanosecond total simulation time provides a substantial trajectory for analysis.
• System composition is explicitly defined: 128 POPC lipids, 52 CaCl2, and 6400 water molecules.
• Includes a 200-nanosecond equilibration phase using the Charmm36 force field prior to the main polarizable simulation.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Last update date is unknown; freshness unverified.
• The description notes a timestamp correction was required for one trajectory file, indicating potential initial data quality issues.

Provenance

Source

Forschungszentrum Jülich

Collection Method

Molecular dynamics simulation performed using OpenMM 7.4.1 software.