T4-lysozyme in solution 100ns

A system of 11385 molecules (35984 atoms) was simulated.
subsection: Simulation settingsA total of 100 ns were simulated with a time step of 2 fs.Neighbor searching was performed every 20 steps.The PME algorithm was used for electrostatic interactions.with a cut-off of 1.2 nm.A reciprocal grid of 60 x 60 x 60 cells was used with 4th order B-spline interpolation.A single cut-off of 1.222 nm was used for Van der Waals interactions.Pressure coupling was done with the Parrinello-Rahman algorithm.