Library DocumentationΒΆ
Thorough documentation on the command-line interfaces exists in this page. Here the taurenmd internals are documented, you may use them independently for a more advanced developer use.
Library package.
Taurenmd libraries, all prefixed as lib
, contain the functions used
by the client interfaces. Though taurenmd is designed to be used as a
command-line interface, we provide detailed documentation for its
internal functions.
Lib packages are organized by their scope, some have libs
have
general scopes while other are tightly bound to the Molecular Dynamics
library with which they operate. For example:
libmda
for MDAnalysislibmdt
for MDTraj
These modules store functions that relate solely to the scope of MDAnalysis and MDTraj packages; normally these are I/O related operations.
On the other hand, we decided to organize other libraries based on the
scope of their functions regardless of the dependencies they use.
For example, libcalc
contains functions calculate MD parameters,
and combine the usage of different libraries when needed.
Further instructions are provided within each module documentation.