[CP2K-user] [CP2K:19167] Re: Souce to Learn Classical MD Simulation

Sucharita Giri sucharitagiri2 at gmail.com
Wed Aug 2 14:56:54 UTC 2023

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,

On Friday, 28 July 2023 at 13:04:11 UTC-5 sing... at umn.edu wrote:

> 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
> 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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