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Script for precalculating rotamer energies

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Script for precalculating rotamer energies


I've attached a script I've written for pre-processing the rotamer energies and writing out to specific file formats. I am working on discrete optimization of side-chain configuration, which happens outside of Rosetta and requires building the backbone-dependent rotamer library and precalculating all single and pairwise rotamer energies.

In particular I'm using the SPRINT package ( ) which stores energies in a format accepted by the FastInf inference package ( ); rotamer positions are also written out. The attached script may be a useful template for others to modify as necessary, e.g. for writing to other formats or constructing specialized objects for processing outside of Rosetta.

The attached script should be renamed with a .py extension.


pdb_2_sprint.py_.txt9.25 KB
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Tue, 2013-08-06 08:59

It looks like your script has been removed from the server.
I can't access it. Could you post it again if you drop by this place please ?

Wed, 2014-08-06 01:58
Mon, 2015-07-27 05:36