How can I get Simulaton Box Angle over the Simulation time Period ?

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Justin Lemkul

The box angles don't change over time, so they are the same as whatever they were set to when defining the box with editconf.

Juganta K Roy

Thanks Justin for your suggestion. So, even if I do simulation with anisotropic pressure coupling, the box angle will be same as before?

Dear Justin,

I did NPT md simulation for 164 ns and got the box vectors by using g_traj. I calculate the angle between b and c; which is changing (slightly) over the simulation period. I have attached the graph (obtain by Mathematica). Would you please tell me this change is ok or not?

Thanks

Yes. Only the vector lengths are affected.