All-atomic simulation of POPE bilayer with RFZ
<p>We have performed simulations of POPE to check if the <strong>reaction-field-zero</strong> 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).</p>
ShareScore
36/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 8
- Harmonization
- 4
- Access
- 16
- Reuse readiness
- 8
- Engagement
- 0
Topics
Dataset details
- Repository
- zenodo
- Published
- October 11, 2023
- License
- cc-by-4.0
- DOI
- 10.5281/zenodo.8435137
Scored with release 0.9.0
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