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450_rep4 | mdCATH 4dbgA00 | MDRepo

mdCATH 4dbgA00

Open

Antonio Mirarchi;Toni Giorgino;Gianni De Fabritiis;

MD-A008FB

Created: 30 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)

Overview
Experiments 25
People & affiliations 3

Runs

25

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320_rep1
320_rep2
320_rep3
320_rep4
320_rep5
348_rep1
348_rep2
348_rep3
348_rep4
348_rep5
379_rep1
379_rep2
379_rep3
379_rep4
379_rep5
413_rep1
413_rep2
413_rep3
413_rep4
413_rep5
450_rep1500 nsNVT
450_rep2500 nsNVT
450_rep3500 nsNVT
450_rep4500 nsNVT
450_rep5500 nsNVT

450_rep4NVT

Trajectory

1,328 atomsFull system

Length: 500 ns @ 4 fs
Frames: 500 / 1,000 ps
Temperature: 450 K

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Analysis

Parameters

Length

500 ns@ 4 fs = 125,000,000 steps

Frames

5001 frame every 1,000 ps

Ensemble

NVTconstant number of particles, volume and temperature

Temperature

450 K

Force field

CHARMM22*water model TIP3P

Atoms

1,328

Composition

Total system1,328 atoms · 82 residues
Protein1,328 atoms · 82 residues
Nucleic acids0 atoms · 0 residues
Lipids0 atoms · 0 residues
Carbohydrates0 atoms · 0 residues
Solvent0 atoms · 0 residues

Counter-ions

0Cations (+)
0Anions (-)
0Total ions