标题: 做铜板能量极小化时出现报错 [打印本页] 作者Author: ejath 时间: 2025-7-26 22:27 标题: 做铜板能量极小化时出现报错 报错提示如下：Internal error (bug):
Step 0: The total potential energy is nan, which is not finite. The LJ and
electrostatic contributions to the energy are -265.204 and 0, 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.