.. -*- coding: utf-8 -*- .. _rotamer-libraries: =================== Rotamer libraries =================== This package contains the *MTSL rotamer library R1A_298K (2011)* [Polyhach2011]_ and an *updated MTSL rotamer library R1A_298K (2015)* (which is the default library for MTSL in MMM_ since version 2015.1). Both libraries were provided by `Gunnar Jeschke`_. The libraries are published under the GPL with his permission. .. _Gunnar Jeschke: http://www.epr.ethz.ch/ .. _MMM: http://www.epr.ethz.ch/software/mmm-older-versions.html .. Table:: Rotamer Libraries :name: table-libraries +-------------------+------------+---------+-----+-----------------+ |name | spin-label |ID |year |citation | +===================+============+=========+=====+=================+ | 'MTSSL 298K 2011' | MTSL |R1A_298K |2011 |[Polyhach2011]_ | +-------------------+------------+---------+-----+-----------------+ | 'MTSSL 298K 2015' | MTSL |R1A_298K |2015 |[Polyhach2011]_ | +-------------------+------------+---------+-----+-----------------+ The included libraries are listed in Table :ref:`table-libraries` (see also :data:`rotcon.libraries.LIBRARIES`). The *name* in the table is used to select the library with the ``--libname NAME`` option of the scripts.