使用完grompp程序将会提示此体系的净电荷不为零, 还会输出一些与体系和控制参数有关的其他信息. 该程序也会产生一个额外的输出文件(mdout.mdp), 里面包含所有控制参数的设置. 下一步, 运行mdrun
gmx mdrun -v -deffnm XXXX-EM-vacuum
当我输入到这一步时，他提示我错误：
Error in user input:
Invalid input values
In option s
Required option was not provided, and the default file 'topol' does not
exist or is not accessible.
The following extensions were tried to complete the file name:
.tpr