Ensemble structure generation feature? #23
Description
Dear Tristan,
First of all thank you very much for developing this wonderful software.
I was wondering whether it would be possible to write out multiple models from a running simulation in order to obtain tens of models that could be combined into an ensemble (eventually after adding another ADP refinement in Phenix), i.e. to obtain a representation of models that would fit a given map (almost) equally well. This would be similar to what the software tempy-reff does.
Currently, one could just do this manually by pausing and saving multiple models from a running simulation. However, this process could be made more reproducible if provided by a simple ISOLDE command (isolde write ensemble ... ).
Useful parameters to be provided on the command line (with some in your opinion reasonable defaults?) could be to specify the:
- number of models
- simulation temperature
- time step spacing between models
The command may also write already the input file for phenix real_space_refinement?
Best wishes,
Tim