mdCATH 1ba5A00

Open

Antonio Mirarchi;Toni Giorgino;Gianni De Fabritiis;

MD-A0086K

Created: 28 Jan 2026
License: This trajectory is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/. (opens in a new tab)

NVT

964 atomsFull system

Loading structure.

Length: 440 ns@ 4 fs = 110,000,000 steps
Frames: 4401 frame every 1,000 ps
Ensemble: NVTconstant number of particles, volume and temperature
Temperature: 450 K
Force field: CHARMM22*water model TIP3P
Atoms: 964
Composition: Total system964 atoms · 53 residues
Protein964 atoms · 53 residues
Nucleic acids0 atoms · 0 residues
Lipids0 atoms · 0 residues
Carbohydrates0 atoms · 0 residues
Solvent0 atoms · 0 residues
Counter-ions: 0Cations (+)
0Anions (-)
0Total ions

450_rep3