Published on 12 October 2023

All-atomic simulation of POPE bilayer with RFZ

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Nesterenko Alexey;Miettinen, Markus S.

Description

We have performed simulations of POPE to check if the reaction-field-zero mode of calculating electrostatics is a good substitute for PME if we want to avoid PME for some reasons (e.g. for stress calculations). We started this simulation from the configuration deposited by Matti Javanainen (10.5281/zenodo.2641987). We performed the simulation of about 500 ns with the reaction-field-zero protocol supplemented as well. DMPC simulated with the same RFZ protocol is deposited in a separate dataset (10.5281/zenodo.8431709).

Citations (0)

Mentions (0)

Metrics

Dataset Index

1.8

FAIR Score

81%

Citations

0

Mentions

0

Metrics Over Time

Publication Details

DOI

Publisher

Zenodo

Assigned Domain

Subfield

Biomedical Engineering

Field

Engineering

Domain

Physical Sciences

Confidence Score

96%

Source

Open Alex

Keywords

MD simulationlipid bilayerPMEreaction fieldGROMACSNMRlipids

Normalization Factors

FT

15.38

CTw

1.00

MTw

1.00