| 查看: 683 | 回复: 0 | ||
xxj9618银虫 (初入文坛)
|
[求助]
g romacs 计算氢键求助
|
|
我用GROMACS进行自由能计算，也想分析一下H键作用。但是由于我所要分析的肽链一端是用己酸修饰，我就用己酸基取代了氨基算个的一个氢原子，也就少了一个H，导致力场出现问题 Fatal error: Atom HN1 in residue VAL 1 was not found in rtp entry VAL with 10 atoms while sorting atoms. For a hydrogen, this can be a different protonation state, or it might have had a different number in the PDB file and was rebuilt (it might for instance have been H3, and we only expected H1 & H2). Note that hydrogens might have been added to the entry for the N-terminus. Remove this hydrogen or choose a different protonation state to solve it. Option -ignh will ignore all hydrogens in the input. 我想问下，如果我在这里使用-ignh的话，对后面的氢键分析会不会产生什么影响，谢谢大家... |
回复此楼» 猜你喜欢
越来越担心硕士毕业后没有竞争力了
已经有10人回复
-
申博求助
已经有4人回复
-
闲聊
已经有3人回复
