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[交流] LAMMPS中 fix box/relax 的用法

楼主看到很多文章中在升降温过程中对BOX的角度尺寸进行relax，图1和图2 分别是别人文章里relax box 的结果，请问这个命令能结合 fix NPT 一起用么？这个命令格式我看手册基本了解了但是如何用它，用在什么地方不是很清楚。如果能和npt一起用那是和npt同时进行还是先后顺序？如果不能，那是先relax还是先npt？请大神们指点。

附：别人文章关于这个处理的说明：
The temperature-induced phase transformation was investigated by performing MD simulations in an isobaric-isothermal(NPT) ensemble at zero-pressure.During the simulations, cell dimensions, cell angles, and individual atomic positions were allowed to fully relax. Initially, the generated cells were subjected to an energy minimization process using the conjugate gradient method to avoid unstable atomic positions near the generated grain boundary configurations.

1.jpg