求助 用GROMACS进行能量最小化后，进行平衡相模拟出错

爱迪生

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.


itp是在ATB上下载的。说可能是TOP文件出错了莫

sobereva

诸如此类问题，按http://sobereva.com/soft/Sobtop#FAQ8说的解决思想，把体系简化反复测试，每种分子分别跑通了再说跑混合物的