首先用高斯分别在真空中和自定义SMD隐式溶剂模型条件下对PF6、EC、DEC分子进行了opt freq 并计算单点能，对Li+和K+同样方法分别计算的单点能。然后通过Multiwfn计算了RESP2(0.5)电荷。EC和DEC通过Sobtop基于GAFF立场生成了gro top itp文件，PF6-按照Sobtop第一个例子基于Hessian的力常数生成了gro top itp文件，Li+和K+直接通过sobtop生成了gro文件。
接着通过gmx insert-molecules在7nm的立方盒子中先后填充了EC DEC PF6- Li+ K+，接着手写了拓扑文件，Li+和K+用的KBFF立场参数。
下面是问题：
在做能量极小化时，会出现经典问题Energy minimization has stopped, but the forces have not converged to the requested precision Fmax < 50 (which may not be possible for your system). It stopped because the algorithm tried to make a new step whose size was too small, or there was no change in the energy since last step. Either way, we regard the minimization as converged to within the available machine precision, given your starting configuration and EM parameters.
然后没理他，试着看看直接npt跑动力学看看会不会报错。出现Warning: pressure scaling more than 1%这样的警告无法继续
下面是根据论坛相似报错/警告做过的尝试：
尝试过更改压浴的参数和方法，更改以解决Warning: pressure scaling more than 1%，但无效
尝试用NVT（把压浴参数注释掉），会像图一一样莫名其妙结束，前面有出现警告Listed nonbonded interaction between particles 8689 and 8696 at distance 3.502 which is larger than the table limit 1.953 nm. (, 下载次数 Times of downloads: 11)