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                                            Choon Wee

MGP from AIMD_GP freeze after a fixed number of steps in LAMMPS

Greetings @YuuuXie , Thank you for your insights. I have tried 128 for 2-body and 64 for 3-body. It appears that it does not make a difference if the lower...

MGP from AIMD_GP freeze after a fixed number of steps in LAMMPS

Hi @YuuuXie It is the same molecule. The training AIMD consists of water and toluene while the simulation has only toluenes.

MGP from AIMD_GP freeze after a fixed number of steps in LAMMPS

Hi @YuuuXie Thank you for your suggestion. I was hoping to do MD on a large biphasic system that will have an interface where toluenes and water meet. There will...