标题: 运行acpype时遇到Unusual element (Se) for atom错误 [打印本页] 作者Author: Yoghurt 时间: 2023-3-2 09:29 标题: 运行acpype时遇到Unusual element (Se) for atom错误 本帖最后由 Yoghurt 于 2023-3-2 10:12 编辑
请教大家，在运行acpype.py产生分子top文件时，分子中含有硒原子，缺参数的情况，一般如何处理？谢谢~错误提示“Unusual element (Se) for atom (ID: 114, Name: Se114).GAFF does not have sufficient parameters for molecules having unusualelements (those other than H,C,N,O,S,P and halogens).To ensure antechamber works properly, one may need to designatebond 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.”。