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老师们好,最近使用glycam-web产生多糖pdb文件,使用ambertool的GLYCAM_06j-1力场后check molecule会出现Warning: Close contact of 1.352 angstroms between nonbonded atoms H61 and H6O的问题,试了两种调整氢原子位置的方法
1、使用pdb4amber -reduce后重新tleap,出现Created a new atom named: H6 within residue: .R<4MA 3>
total atoms in file: 140
Leap added 1 missing atom according to residue templates:
1 H / lone pairs
The file contained 1 atoms not in residue templates
Warning: Since the number of added atoms equals the number of missing atoms, it is likely
that some atoms had incorrect names; you may want to use addPdbAtomMap to map
these names, or change the names in the PDB file.根据提示检查发现力场文件中21个原子,而leap生成了22个原子,多添加了一个残基力场文件中没有命名的氢原子,没找到办法改。然后试了下面方法。
2、使用pdb4amber -y先去除氢原子,然后tleap,这时候leap自动添加氢原子,但check后还是出现Warning: Close contact的问题,不过跟原始多糖的报错原子不一样
想问的问题有两点(1)、warning:close contact可以忽略吗?如果不能是否有其它方法解决?(2)为什么tleap添加的氢原子和力场文件中的对不上?
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