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s_9/MD | MC3 lipid CpHMD parametrization test (dV/dl coefficients, after Boltzmann reweighting) | MDRepo
Records
MC3 lipid CpHMD parametrization test (dV/dl coefficients, after Boltzmann reweighting)
Experiments
s_9/MD
Overview
MD-A00C7U
MC3 lipid CpHMD parametrization test (dV/dl coefficients, after Boltzmann reweighting)
Back to record
Overview
Trajectory viewer
Analyses
Warnings
Cross-PBC contacts detected in 12/2001 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 388 has the most atoms in contact (10). Closest pairs in this frame: M1(MC3T).H91S (index 105) — S4677(BUF).BUF (index 128) (3.07 Å) M1(MC3T).H90R (index 102) — S4677(BUF).BUF (index 128) (3.18 Å) M1(MC3T).C90 (index 101) — S4677(BUF).BUF (index 128) (3.57 Å) M1(MC3T).C91 (index 103) — S4677(BUF).BUF (index 128) (3.80 Å) M1(MC3T).C29 (index 99) — S4677(BUF).BUF (index 128) (4.08 Å) etc. (9 pairs)
Force Field & Water Model
Force field
CHARMM36
Water model
TIP3P
Simulation Parameters
Frames
2,001
Frequency
50 ps
Simulation length
100.05 ns
Timestep
2 fs
Temperature
300 K
Ensemble
NPT
Simulation Box
Box type
cubic
X
52.222 nm
Y
52.222 nm
Z
52.222 nm
Box volume
142,416.13 nm³
System Composition
Total system
129
atoms
4
residues
Protein
0
atoms
0
residues
Nucleic acids
0
atoms
0
residues
Lipids
0
atoms
0
residues
Carbohydrates
0
atoms
0
residues
Solvent
0
atoms
Counter-Ions
Cations (+)
0
Anions (-)
0
Total ions
0
0
residues