Pentapeptide
| Property | Value |
|---|---|
| Code | Gromacs |
| Integrator | Langevin |
| Integrator time step | 2 fs |
| Simulation time | 500 ns |
| Frame spacing | 100 ps |
| Temperature | 300 K |
| Solvation | implicit (GBSA) |
| Electrostatics | cutoff (1.5 nm) |
| Constraints | all bonds between hydrogens and heavy atoms |
Contents
Raw data
PDB file and XTC files of 25 independent simulations (super-imposed configurations).
- pentapeptide-impl-solv.pdb
- pentapeptide-00-500ns-impl-solv.xtc
- pentapeptide-01-500ns-impl-solv.xtc
- pentapeptide-02-500ns-impl-solv.xtc
- pentapeptide-03-500ns-impl-solv.xtc
- pentapeptide-04-500ns-impl-solv.xtc
- pentapeptide-05-500ns-impl-solv.xtc
- pentapeptide-06-500ns-impl-solv.xtc
- pentapeptide-07-500ns-impl-solv.xtc
- pentapeptide-08-500ns-impl-solv.xtc
- pentapeptide-09-500ns-impl-solv.xtc
- pentapeptide-10-500ns-impl-solv.xtc
- pentapeptide-11-500ns-impl-solv.xtc
- pentapeptide-12-500ns-impl-solv.xtc
- pentapeptide-13-500ns-impl-solv.xtc
- pentapeptide-14-500ns-impl-solv.xtc
- pentapeptide-15-500ns-impl-solv.xtc
- pentapeptide-16-500ns-impl-solv.xtc
- pentapeptide-17-500ns-impl-solv.xtc
- pentapeptide-18-500ns-impl-solv.xtc
- pentapeptide-19-500ns-impl-solv.xtc
- pentapeptide-20-500ns-impl-solv.xtc
- pentapeptide-21-500ns-impl-solv.xtc
- pentapeptide-22-500ns-impl-solv.xtc
- pentapeptide-23-500ns-impl-solv.xtc
- pentapeptide-24-500ns-impl-solv.xtc
Citations
- M.K. Scherer, et al: PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models J. Chem. Theory Comput. 11 (2015), 5525–5542.