[CP2K-user] [CP2K:18059] starting a AI MD simulation from minimised structure

[jing liang]

I am trying to see how the structure evolves in time, and monitor where 
some bond rotation occurs. The long story short, I
could pack all relevant molecules in a box. I was doing some search for 
parameters for gromacs/namd/... but I found it
not straightforward, also the mixing of force fields is something I am not 
completely sure about. Then, I thought that pure
CP2K simulation could work, and it is doing a great deal in the 
minimisation process. But I don't know how long it could
take to converge completely. 

As I wrote before, the goal of this simulation would be to see if some bond 
rotation occurs in the long term some spectra
would be great but at this point just the dynamics. That's why I asked here 
if there is some standard/accepted criteria
for using a structure as the initial frame for an AI MD simulation 
regarding the energies/forces. Thanks for you comments. 



El domingo, 20 de noviembre de 2022 a las 15:40:11 UTC+1, 
dresear... at gmail.com escribió:

> This is a good question but it depends on what you are simulating. If it 
> is non- equilibrium system then it is pointless to look at the energy, 
> temperature, pressure etc.
>
> If it is equilibrium system, it should be similar to classical MD but on a 
> shorter time scale. There is a tutorial how to calculate IR spectra with 
> cp2k, you can find steps there for equilibration and spectrum data 
> acquisition. 
> It is on cp2k website.
>
>
> On Sun, Nov 20, 2022, 5:33 PM jing liang <jingli... at gmail.com> wrote:
>
>> Hi,
>>
>> I created a simulation box manually and then started a minimisation 
>> process
>> by using geometry optimisation. My goal is not to get a fully optimised 
>> structure
>> but to start a MD simulation using the NVE ensemble. My question is if 
>> one needs
>> a fully optimised structure in order to start MD or if there is a 
>> criterion to say
>> that the minimised structure is already fine? 
>>
>> I am coming from classic MD simulations where some software suggest to 
>> have
>> the forces converged up to some particular threshold. 
>>
>> Thanks
>>
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>>
>

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