Hi,
I'm running the Monte Carlo Replica Exchange sampling algorithm with IMP.pmi, which allows me to save the best N models. I'm interested in getting the rex score (IMP score) of the best N models after the sampling. So my question is:
- Can the file *best.scores.rex.py http://best.scores.rex.py* be redirected to a desired folder from the function IMP.pmi.macros.ReplicaExchange0, I mean, before it is generated? The thing is that I'm running in parallel the same script, so I need to redirect this file to avoid it being replaced by another one.
Or, is there any way to retrieve the IMP score from a ReplicaExchange object?
Thanks in advance!
Altair
On 9/14/21 1:56 AM, Altair Hernández wrote: > - Can the file *best.scores.rex.py* be > redirected to a desired folder
That file is used for different IMP processes to swap replica information; it's not really intended for any other purpose.
> Or, is there any way to retrieve the IMP score from a ReplicaExchange > object?
The place to get scores - or any other statistics about a PMI sampling run - is the stat file. It's a simple text format file. The total score for a given model is in the Total_Score attribute.
Ben
participants (2)
-
Altair Hernández -
Ben Webb