sun 发表于 2015-5-22 20:33:52

[AMBER]MMPBSA.MPI: bad atom type: f

我的有机小分子带有一个F原子，在做MM-GBSA分解能计算时时出现报错信息，自由能和熵都可以正常算出来，我该怎么处理小分子，求助各位，给予指点，谢谢大家
bad atom type: f
bad atom type: f
bad atom type: f
bad atom type: f
bad atom type: f
bad atom type: f
close failed in file object destructor:
IOError: Bad file descriptor
bad atom type: f
bad atom type: f
close failed in file object destructor:
IOError: Bad file descriptor
close failed in file object destructor:
IOError: Bad file descriptor
close failed in file object destructor:
IOError: Bad file descriptor
close failed in file object destructor:
IOError: Bad file descriptor
close failed in file object destructor:
IOError: Bad file descriptor
close failed in file object destructor:
IOError: Bad file descriptor

川大-灰太狼 发表于 2015-5-25 22:48:18

检测下原子的类型，报错的提示原子类型错误！

maozizch 发表于 2015-5-26 16:49:43

我是刚学MMPBSA我想问一下，做MMpbsa之前的那个complex结构是怎么优化的，我怎么无法生成TOP和CRD文件
页: [1]
查看完整版本: [AMBER]MMPBSA.MPI: bad atom type: f