zenodoopen
MM-MD and QM/MM-MD trajectories of para-nitrophenolate derivatives in aqueous solution
<p>Classical MD (GAFF/TIP3P) performed of four para-nitrophenolate derivatives. All simulated in water for 600000 steps of 2 fs.</p> <p>QM/MM-CPMD (BLYP/TIP3P) simulation of para-nitrophenolate for 44000 steps of 10 a.u.</p> <p>QM/MM-BOMD (BLYP/TIP3P) simulation of three para-nitrophenolate derivatives for 44000 steps of 10 a.u.</p> <p>Input files, output files and trajectories are provided for all of the above.</p>
ShareScore
32/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 4
- Harmonization
- 4
- Access
- 16
- Reuse readiness
- 8
- Engagement
- 0
Dataset details
- Repository
- zenodo
- Published
- November 6, 2017
- License
- cc-by-4.0
- DOI
- 10.5281/zenodo.1043592
Scored with release 0.9.0
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