MC3 lipid CpHMD parametrization test (dV/dl coefficients, before Boltzmann reweighting)

Open

Kazi Amirul Hossain;Mariana Valério;Pedro Medina;Paulo C. T. Souza;Modesto Orozco;

MD-A00C7T

s_6/MDNPT

129 atomsFull system

Loading structure.

Cross-PBC contacts detected in 4/2001 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 192 has the most atoms in contact (12). Closest pairs in this frame: M1(MC3T).H94R (index 111) — S4675(BUF).BUF (index 126) (3.12 Å) M1(MC3T).H96R (index 117) — S4675(BUF).BUF (index 126) (3.34 Å) M1(MC3T).C94 (index 110) — S4675(BUF).BUF (index 126) (4.17 Å) M1(MC3T).C96 (index 116) — S4675(BUF).BUF (index 126) (4.30 Å) M1(MC3T).H96S (index 118) — S4675(BUF).BUF (index 126) (4.42 Å) etc. (11 pairs)

Length: 100.05 ns@ 2 fs = 50,025,000 steps
Frames: 2,0011 frame every 50 ps
Ensemble: NPTconstant number of particles, pressure and temperature
Temperature: 300 K
Force field: CHARMM36water model TIP3P
Atoms: 129
Box: 52.097 x 52.097 x 52.097 nmcubic · 141,397.89 nm³
Composition: Total system129 atoms · 4 residues
Protein0 atoms · 0 residues
Nucleic acids0 atoms · 0 residues
Lipids0 atoms · 0 residues
Carbohydrates0 atoms · 0 residues
Solvent0 atoms · 0 residues
Counter-ions: 0Cations (+)
0Anions (-)
0Total ions