[CP2K-user] [CP2K:19152] Re: Souce to Learn Classical MD Simulation

'sing...@umn.edu' via cp2k cp2k at googlegroups.com
Fri Jul 28 18:04:11 UTC 2023

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 
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. 


On Monday, July 24, 2023 at 4:44:47 PM UTC-5 Sucharita Giri wrote:

> 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

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