Is there perhaps a (python) script lying around somewhere in the src distribution to convert charmm parameter files (.prm) into mm_torsion_params.txt and mm_atom_properties.txt (in the database directory database\chemical\mm_atom_type_sets\fa_standard)?
I have added the MM parameters for R1A and now I naturally have a lot of missing types for the mm_* score terms. I’m thinking the easiest way to sort this out is just to regenerate the mm_torsion_params.txt and mm_atom_properties.txt from my working charmm parameter files?
I have looked under rosetta_2014.22.56873_bundle\main\source\src\python\apps\public and
rosetta_2014.22.56873_bundle\tools but failed to find anything.
I realize such a script is not difficult to write and will of course do so if no previous script exists.
Thank you for your help,
Sorry, there's no sort of automatic conversion script - you would have to manually add the lines for each of the types you're interested in.
In case anybody else finds this useful:
I wrote a small script to convert a combination of par/rtf into rosetta compatible form. For now it just overwrites all the parameters (ideally it would update and leave the existing in place...)
Only tested in slim mode, meaning only proteins (and the R1A spin label).
The script is available here.
I have tried making use of your code.
Where exactly is the module 'chemistry' coming from? What other modules did you need on top of ParmEd to do this?
...and yes I have ParmEd installed and imported when I run this code.