200 ns simulation of a DMPC bilayer using Gromos 53A6 + Berger lipids

DOI10.5281/zenodo.2605546Zenodo2605546MaRDI QIDQ6697813FDOQ6697813

Dataset published at Zenodo repository.

Mikko Karttunen

Publication date: 25 March 2019

Copyright license: Creative Commons Attribution 4.0 International

Description

MD simulation of a DMPC bilayer: 200 ns Gromos 53A6 force field and Berger lipids (lipid.itp) 128 DMPC lipids and 3655 SPC waters. Total number of atoms: 16853. This simulation: 200 ns. The systems was equilibrated for 52 ns before this run. Simulation details: Temperature: 323 K Times step: 2 fs V-rescale thermostat, Parrinello-Rahman barostat, P-LINCS for constraints The run was done using a laptop with GTX980M. Performance: ~105ns/day Area per lipid and thickness (P-P distance) are provided.

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