mmpbsa计算出现报错:Structure contains ligand molecules, but no template defined

正文摘要:

各位老师好，本人做完动力学模拟，用mmpbsa计算自由能运行时出现报错，GromacsError: Structure contains ligand molecules, but no template defined。查阅了gmxbsa的群组说是拓扑中[molecules]和itp中[moleculetyp ...