以下为gmx grompp命令输出的最后几行：
Analysing residue names:
There are: 1350 Other residues
Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
Number of degrees of freedom in T-Coupling group System is 760647.00
The largest distance between excluded atoms is 0.405 nm
Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298.15 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 1728x1728x1728, spacing 0.116 0.116 0.116
Estimate for the relative computational load of the PME mesh part: nan
就这个nan导致无论做能量最小化还是跑分子动力学，都会在最初就提示内存不足而终止运行。 (, 下载次数 Times of downloads: 5)