标题: cp2k QM/MM MD报错 Radius Value not found in MM_POTENTIAL file [打印本页] 作者Author: liumengru 时间: 2025-4-13 19:52 标题: cp2k QM/MM MD报错 Radius Value not found in MM_POTENTIAL file 请问大家，CP2K在做蛋白质配体复合物时，使用AM1计算底物水平QM/MM正常运行，而更换基组GTH后报错Radius Value not found in MM_POTENTIAL file，查阅解决办法，添加&LENNARD-JONES ATOMS C C EPSILON [kcalmol] 0.086 SIGMA [angstrom] 3.5 RCUT 10.0 &END LENNARD-JONES依然报错Radius Value not found in MM_POTENTIAL file应该如何解决这个问题呢？感谢各位！