标题: gmx pdb2gmx出现了Fatal error: Atom O1 in residue HIS 180 was not found in... [打印本页] 作者Author: Allan_Zhang 时间: 2024-3-11 17:28 标题: gmx pdb2gmx出现了Fatal error: Atom O1 in residue HIS 180 was not found in... 当我在运行gmx pdb2gmx -f ... -p ... -water spce -ignh时候 （模拟的是蛋白蛋白之间结合）
出现了Fatal error: Atom O1 in residue HIS 180 was not found in rtp entry HISE with 17 atoms while sorting atoms.
之前也出现过但是我用-ignh 都解决了，这次实在不知道如何解决了，请教下大家 作者Author: clock1993 时间: 2024-3-11 17:35
这个和氢原子没关系啊，-ignh只是让程序忽视了氢原子。你使用的是什么力场？要不试下换个力场或者用pdbfixer修下蛋白再试试？作者Author: Allan_Zhang 时间: 2024-3-11 19:08