CREST → ChiLife: How to use external conformers? #204

Hi,

I have been using ChiLife for in silico modelling of my designed spin labels. However, I’ve noticed that the experimental DEER distance maxima for several labels deviate from the predictions obtained using ChiLife.

I came across several studies where CREST or molecular dynamics simulations were used to generate more representative conformational ensembles, which improved agreement with experimental data. However, none of these papers clearly describe how the CREST-generated conformers are incorporated into ChiLife.

I have already generated conformers using CREST (in .xyz format), but I am having difficulty integrating these structures into ChiLife.

Could you please provide guidance on how to use CREST-generated conformers within ChiLife? If possible, example scripts or workflows would be extremely helpful.

Kind regards,
Vishal