December 15, 2007

Gromacs轨迹分析工具g_traj

几乎gromacs的所有分析数据都可以输出为xmgrace的数据文件，g_traj可以产生gromacs轨迹的各个组的坐标，速度，受力和边界等等。使用” -com “参数可以求出轨迹中各个组的质心的坐标，速度，受力等；使用” -mol “则可以求取系统中各个分子的信息；” -ot “则可以求出系统中各个组的温度。

还有几个其他参数，比如” -cv “可以求平均速度，” -cf “可以求平均受力等。其他参数同其他命令无异，参加说明文件。

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