sgdml with i-pi

[Arunima Ghosh]

Hi, 

In my research work, I have to run MD simulations using i-pi and for that, I want to use sGDML force field with i-pi.  But unfortunately, whenever I am trying to run the simulation using my sgdml model, it is giving me an error that trainPts_D.npy file is absent. I tried to use the sgdml force field for benzene molecule (given in example/ffsgdml/ folder) and it worked fine. I also noticed that the trainPts_D.npy file is present in this example sgdml force field of benzene molecule. I don't understand why the trainpts_D.npy file is not present in my model.  I am using sgdml version of 0.3.2. It will be a great help if someone can tell me where I am going wrong.

[venkat kapil]

Hello Arunima, since that absence of the trainpts_D.npy file seems to be a problem with sGDML 0.3.2  you should take it up with its developers.