Description
Molecular dynamics parameters and trajectory supplementary files for 100 ns simulations of Zwitterionic Peptoid Antifouling Brushes.
"Peptoid brush MD setup files.zip" contains setup files for molecular dynamics simulations, all in text format regardless of file extension:
Starting conformations, gromacs topology, and index files for each system
Gromacs run parameter file (nvt.mdp) - same for all simuulations
Topology and parameter files for rutile surface
Replacement residuetypes, ffbonded and ffnonbonded files
"Peptoid_brush_MD_trajectory_videos.zip" contains video files of molecular dynamics simulations in .mpg mpeg format.
"Peptoid brush MD setup files.zip" contains setup files for molecular dynamics simulations, all in text format regardless of file extension:
Starting conformations, gromacs topology, and index files for each system
Gromacs run parameter file (nvt.mdp) - same for all simuulations
Topology and parameter files for rutile surface
Replacement residuetypes, ffbonded and ffnonbonded files
"Peptoid_brush_MD_trajectory_videos.zip" contains video files of molecular dynamics simulations in .mpg mpeg format.
| Date made available | 14 Dec 2018 |
|---|---|
| Publisher | University of Strathclyde |
| Date of data production | 9 Jun 2018 |
Cite this
Lau, K. H. A. (Contributor), Cheung, D. (Creator). (14 Dec 2018). Data for: "Atomistic Study of Zwitterionic Peptoid Antifouling Brushes". University of Strathclyde. simulation_files(.zip), Peptoid_brush_MD_trajectory_videos(.zip). 10.15129/f77d8e17-9832-4263-bc52-400d0a41f72f