POPC @ 310K, Slipids force field.
<p>Input parameter file and part of the resulting trajectory for a POPC bilayer simulation using the Slipids force field [1,2]. Initial structure, force field parameters and simulation parameters were taken from the Slipids web page (http://people.su.se/~jjm/Stockholm_Lipids/Downloads.html). The structure simulated at 303K was used (http://people.su.se/~jjm/Stockholm_Lipids/Downloads_files/POPC_303K.gro)</p> <p>This data is used in the project "Matching lipid force fields with NMR data", see: http://nmrlipids.blogspot.fi.</p> <p>––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––</p> <p>Files:</p> <p>md.tpr – run input file for Gromacs versions 4.6 and above</p> <p>md.xtc – The last 150 ns of a 200 ns long simulation. Data saved every 100 ps.</p> <p>––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––</p> <p>[1] Joakim P. M. Jämbeck, Alexander P. Lyubartsev. <strong>Derivation and Systematic Validation of a Refined All-Atom Force Field for Phosphatidylcholine Lipids</strong>, <em>J. Phys. Chem. B, 2012, 116 (10), 3164-3179</em></p> <p>[2] Joakim P. M. Jämbeck, Alexander P. Lyubartsev. <strong>An Extension and Further Validation of an All-Atomistic Force Field for Biological Membranes</strong>, <em>J. Chem. Theory Comput., 2012, 8 (8), 2938-2948 </em></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
- January 11, 2015
- License
- cc-zero
- DOI
- 10.5281/zenodo.13887
Scored with release 0.9.0
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