QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: pshinyeong on January 19, 2024, 07:13

Title: MD Final configuration is different from the last image of trajectory movie
Post by: pshinyeong on January 19, 2024, 07:13

Hello all,

I tried MD simulation using the constant pressure Melt Quench template in the workflow on GeTe configuration.
The movie for trajectory looks fine but the final configuration of MD looks different from the final image shown in the movie and it is way off. Does anyone know what is causing this?

I used QuantumATK_MTP_GST_2022_12 (Ge, Sb, Te) as the forcefield

Thanks

Title: Re: MD Final configuration is different from the last image of trajectory movie
Post by: AsifShah on January 19, 2024, 10:13

Hi,

Check tick on wrap atoms.

Title: Re: MD Final configuration is different from the last image of trajectory movie
Post by: pshinyeong on January 20, 2024, 14:40

Thanks :)