mdrun时的warning
Velocities were taken from a Maxwell distribution at 288.15 K
Removing all charge groups because cutoff-scheme=Verlet
Number of degrees of freedom in T-Coupling group System is 24669.00
Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.15 K
Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm
Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm
Note that mdrun will redetermine rlist based on the actual pair-list setup
Calculating fourier grid dimensions for X Y Z
Using a fourier grid of 40x40x40, spacing 0.113 0.113 0.113
Estimate for the relative computational load of the PME mesh part: 0.20
This run will generate roughly 12 Mb of data