Souce to Learn Classical MD Simulation

[Sucharita Giri]

Hello,

I am a new user of cp2k and want to simulate classical MD of liquid systems. I have few doubt:

1. How do I obtain/create the system's initial geometry?

2. How can I create a forcefield file? (If I have the parameters from a journal or if this data is not available) 

I have completed a few assignments on the website but would like to create the input file from scratch. It would be extremely great if someone could offer me with useful sources.

Thanks in advance,

Sucharita

[sing...@umn.edu]

Hi Sucharita,

Is there a specific reason you want to use CP2K for classical MD? Because there are other software such as LAMMPS, GROMACS, HOOMD etc. which are more suitable for classical MD.

For generating initial systems you can check out mbuild (https://mbuild.mosdef.org/en/stable/) and packmol (https://m3g.github.io/packmol/).

The force field file template will depend on the software you choose for your MD simulations. If you just want to do classical MD, I would recommend using the software I have mentioned above.

Best,

Ramanish

[Sucharita Giri]

Hello Ramanish,

Thank you for your suggestion. You are correct; I switched to the LAMMPS software and was able to obtain results for classical MD simulations.

Thanks and regards,

Sucharita