请问大家为什么我运行pull.tpr文件的时候,提示我的体系电势能特别大,应该怎么解决呢?是因为没有进行能量最小化吗?
The total potential energy is 1.07439e+12, which is extremely high.
The LJ and electrostatic contributions to the energy are 1.07439e+12 and
-59769.3, respectively. A very high potential energy can be caused by
overlapping interactions in bonded interactions or very large coordinate
values. Usually this is caused by a badly- or non-equilibrated initial
configuration, incorrect interactions or parameters in the topology.