标题: 求助 用GROMACS进行能量最小化后，进行平衡相模拟出错 [打印本页] 作者Author: 爱迪生 时间: 2024-2-21 02:17 标题: 求助 用GROMACS进行能量最小化后，进行平衡相模拟出错 Fatal error:
Step 100: The total potential energy is nan, which is not finite. The LJ and
electrostatic contributions to the energy are 296885 and -1.4131e+06,
respectively. A non-finite potential energy can be caused by overlapping
interactions in bonded interactions or very large or Nan coordinate values.
Usually this is caused by a badly- or non-equilibrated initial configuration,
incorrect interactions or parameters in the topology.
