Dear Modellers,
I am trying to model a non-standard residue, with non-standard lib files, by following the examples in the wiki page "Using non-standard parameter files". This works fine for toplib and parlib. However, I also need to read my extended versions of radii.lib and radii14.lib.
Here is the relevant part of my script: env = environ(restyp_lib_file='/Users/jrui/modeller/LIBS/restyp.lib') class MyModel(automodel): .............. a = MyModel(env, ....) a.toplib = '/Users/jrui/modeller/LIBS/top_heav.lib' a.parlib = '/Users/jrui/modeller/LIBS/par.lib'
I tried the obvious a.radlib = '/Users/jrui/modeller/LIBS/radii.lib' but I get: runcmd_____W>: creation of new member 'radlib' in <Model containing 0 chains, 0 residues, and 0 atoms>: possible typo!
I searched for toplib and parlib in the manual but could not anything about these keywords. How can I tell modeller to read my radii files?
Many thanks, Rui Rodrigues
-- Webmail ESTG de Leiria (http://webmail.estg.ipleiria.pt)
Joaquim Rui Rodrigues wrote: > I am trying to model a non-standard residue, with non-standard lib > files, by following the examples in the wiki page "Using non-standard > parameter files". This works fine for toplib and parlib. However, I > also need to read my extended versions of radii.lib and radii14.lib.
There is currently no way to specify locations for these files in your Python script, because the setup for these is done when Modeller starts up (before you create your first environ object). You can either modify the files in the Modeller distribution itself, or you can make a copy of the modlib/libs.lib file, which in turn specifies the locations of other files such as radii.lib. Then set the LIBS_LIB9v4 (or whatever your Modeller version number is) environment variable to the location of the new libs.lib file.
Ben Webb, Modeller Caretaker
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Joaquim Rui Rodrigues -
Modeller Caretaker