标题: 求助：请教下能量最小化出现如下Fatal error该如何解决 [打印本页] 作者Author: 万年流星 时间: 2019-7-10 10:51 标题: 求助：请教下能量最小化出现如下Fatal error该如何解决 使用Martini粗粒化将新分子参数化后，使用gromacs运行能量最小化出现以下错误
Fatal error:
There are inconsistent shifts over periodic boundaries in a molecule type
consisting of 7 atoms. The longest distance involved in such interactions is
4.279 nm which is above half the box length. Either you have excessively large
distances between atoms in bonded interactions or your system is exploding.
请教下各位该如何解决呢？ 作者Author: 万年流星 时间: 2019-7-10 18:02
修改了mdp文件中的constraints及 Lincs 后，出现了新的问题
Fatal error:
Step 0: The total potential energy is inf, which is not finite. The LJ and
electrostatic contributions to the energy are inf 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. 作者Author: 乐嘻嘻嘻 时间: 2019-9-12 09:25
您好，我最近遇到了相同的问题，麻烦问一下，您是怎么解决的呢？谢谢作者Author: letty 时间: 2020-4-9 23:32
