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replica 1 | HCN deprotonated | MDRepo
Records
HCN deprotonated
Experiments
replica 1
Overview
MD-A00C4A
HCN deprotonated
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Overview
Trajectory viewer
Analyses
Warnings
RMSD check has failed: there may be sudden jumps along the trajectory
Force Field & Water Model
Force field
CHARMM36m
Water model
TIP3P
Simulation Parameters
Frames
8,001
Frequency
100 ps
Simulation length
800.1 ns
Timestep
2 fs
Temperature
310 K
Ensemble
NPT
Simulation Box
Box type
cubic
X
13.217 nm
Y
13.217 nm
Z
16.668 nm
Box volume
2,911.69 nm³
System Composition
Total system
89,588
atoms
2,398
residues
Protein
32,504
atoms
1,972
residues
Nucleic acids
0
atoms
0
residues
Lipids
57,084
atoms
426
residues
Carbohydrates
0
atoms
0
residues
Solvent
0
atoms
Counter-Ions
Cations (+)
0
Anions (-)
0
Total ions
0
0
residues