I'm presently working on a project to modify the substrate specificity of a DNA polymerase for non-natural nucleic acids.
I've currently been using the GreedyOptMutationMover with a ddg filter (jump across the substrate) for a 10Å shell around the active site and identified several single point mutations that have been experimentally validated to improve activity.
However, one of the problems with greedyopt is that it does not appear to screen every possible position or single point mutation within the designable region.
Is there a way to force this?
If not, I've been looking into the use of the filterscan filter. Although this appears to do what I want, there does not appear to be a simple way to have this run in parallel via MPI. Specifically, calling rosetta_scripts via MPI will just launch n_cpu independent screening runs, rather than distributing the mutation pool across n_cpus.
I can write a fairly crude MPI based orchestration script that will get the job done, but before I do this, am I missing some key functionality hidden within the rosetta documentation?