Tutorial about deepcg

[katyo123]

Hi！
I am trying to use deepcg, but the only available resource is this article: https://doi.org/10.1063/1.5027645 (I couldn't find any other information from Git or the article). Are there any other tutorials available?

[wanghan-iapcm]

The code used to train the deepcg model was deepmd-kit

[katyo123]

mean I need to modify the loss function , or other parts in kit to apply it to CG system?

[wanghan-iapcm]

no. The paper used the loc_frame descriptor.

[katyo123]

Dear Professor Wang
Thank you for your response! I noticed that the loss function used in deepcg is
while in the kit, it is
The loss function used for training is different.

[wanghan-iapcm]

you may set the energy and virial prefactors to 0 to obtain the deepcg loss.