Published on 12 October 2023
All-atomic simulation of POPE bilayer with RFZ
View DatasetNesterenko 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)
No citations found
It looks like this dataset has no citations.
Mentions (0)
No mentions found
It looks like this dataset has not been mentioned in any sources.
Metrics Over Time
Publication Details
Subfield
Biomedical Engineering
Field
Engineering
Domain
Physical Sciences
Confidence Score
96%
Source
Open Alex
Keywords
MD simulationlipid bilayerPMEreaction fieldGROMACSNMRlipids