Hi, Haddock team,
I would like to express our gratitude for developing such high-quality software. However, I’d like to accelerate my experiments by using my local computer. however, it takes me hours to replicate the experiment that is currently running online.
I’m curious if there is a procedure for reproducing the experiment locally using the same param.json file.
Once again, many thanks.
sincerely,
In the upcoming version v2.5 HADDOCK also accepts the param.json generated by the web server as input, however we did not release it yet.
And to add to that, before clicking the submit button on the server you have an option to download all data and parameter files. This (with some manual intervention) should allow you to setup a local run from the data / parameters generated by the server
Looking forward of the release.
Could you elaborate on the intervention? That would imply some changes to the relative path/environment variables, correct?
Yes you should edit run.param and check/correct the path.
Same for run0.cns
Once you have called haddock once and created the directory structure, you should then copy run0.cns to run1/run.cns (and make sure to correct the paths in it, and also the queue execution commands and number of jobs since these are specific to our server).