antechamber中的APS.DAT设置问题

王一伊

各位老师好，我想用antechember为带有Au原子的文件生成拓扑结构，但是GAFF不支持Au原子，报错及提示为：

Warning: Unusual element (Au) for atom (ID: 1, Name: Au1)

GAFF does not have sufficient parameters for molecules having unusual elements (those other than H,C,N,O,S,P and halogens).
To ensure antechamber works properly, one may need to designate
bond types for bonds involved with unusual elements.
To do so, simply freeze the bond types by appending "F" or "f"
to the corresponding bond types in ac or mol2 files
and rerun antechamber without unusual element checking via:
antechamber -dr no



按照提示对Au原子进行冻结后，又报错并提示：

Warning: For atom (ID: 1, Name: Au1) the best APS is not zero. Bonds involving this atom are frozen.


Warning: The assigned bond types may be wrong, please :
(1) double check the structure (the connectivity) and/or
(2) adjust atom valence penalty parameters in APS.DAT, and/or
(3) increase PSCUTOFF in define.h and recompile bondtype.c
    (be cautious, using a large value of PSCUTOFF (>100) will
    significantly increase the computation time).


综合上述，根据提示及翻阅帖子：antechamber程序中的APS.dat文件 - 分子模拟 (Molecular Modeling) - 计算化学公社 (keinsci.com)
目测应该添加Au的相关数据于APS.DAT中，但是查了很久并没有找到Au的相关数据，请问各位老师有没有对Au数据设置的建议？或者用哪个已有原子的数据去代替Au原子较好？ 多谢~