amber 倒入蛋白PDB生成参数时提示出错
本人最近在学习amber遇到了一个问题一直都没有解决，自己弄了半边天也没有搞定，想请amber大神帮忙看下这个问题该怎么解决：> source leaprc.gaff
> a=loadpdb h2.pdb
Loading PDB file: ./h2.pdb
......
Leap added 185 missing atoms according to residue templates:
185 H / lone pairs
The file contained 188 atoms not in residue templates
> check a
Checking 'a'....
WARNING: The unperturbed charge of the unit: -5.000000 is not zero.
FATAL:Atom .R<NALA 1>.A<H 13> does not have a type.
FATAL:Atom .R<TYR 3>.A<HB1 22> does not have a type.
FATAL:Atom .R<CYS 4>.A<HB1 12> does not have a type.
FATAL:Atom .R<ARG 5>.A<HB1 25> does not have a type.
FATAL:Atom .R<ARG 5>.A<HG1 26> does not have a type.
FATAL:Atom .R<ARG 5>.A<HD1 27> does not have a type.
FATAL:Atom .R<ASP 6>.A<HB1 13> does not have a type.
FATAL:Atom .R<ASP 6>.A<HD2 14> does not have a type.
FATAL:Atom .R<ARG 7>.A<HB1 25> does not have a type.
FATAL:Atom .R<ARG 7>.A<HG1 26> does not have a type.
FATAL:Atom .R<ARG 7>.A<HD1 27> does not have a type.
......
Warning: Close contact of 0.971473 angstroms between .R<NALA 1>.A<H3 4> and .R<N ALA 1>.A<H 13>
Warning: Close contact of 0.807217 angstroms between .R<NALA 1>.A<H1 2> and .R<N ALA 1>.A<H 13>
Warning: Close contact of 1.061144 angstroms between .R<NALA 1>.A<N 1> and .R<NA LA 1>.A<H 13>
......
Checking parameters for unit 'a'.
Checking for bond parameters.
Checking for angle parameters.
check:Errors:188 Warnings: 472
后面的动力学参数就没法生成了！
“The file contained 188 atoms not in residue templates” 问题在于有188个原子有问题，不是标准的氨基酸残基。 请问出现这种问题的时候要删除孤对电子么？
页:
[1]