MC3 lipid CpHMD parametrization test (dV/dl coefficients, before Boltzmann reweighting)
OpenKazi Amirul Hossain;Mariana Valério;Pedro Medina;Paulo C. T. Souza;Modesto Orozco;
MD-A00C7T
- Created
- 20 Oct 2026
s_5/MDNPT
Trajectory
129 atomsFull system
- Length
- 100.05 ns @ 2 fs
- Frames
- 2,001 / 50 ps
- Temperature
- 300 K
Loading structure.
Analysis
Parameters
Warnings
- Cross-PBC contacts detected in 1/2001 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 231 has the most atoms in contact (2). Closest pairs in this frame: S4676(BUF).BUF (index 127) — S4677(BUF).BUF (index 128) (3.64 Å)