Tinker

From MetaCentrum
Jump to navigation Jump to search


Description

The TINKER molecular modeling software is a complete and general package for molecular mechanics and dynamics, with some special features for biopolymers.

License

To use the application, you first need to accept its licence.

Usage

Upcoming modulesystem change alert!

Due to large number of applications and their versions it is not practical to keep them explicitly listed at our wiki pages. Therefore an upgrade of modulefiles is underway. A feature of this upgrade will be the existence of default module for every application. This default choice does not need version number and it will load some (usually latest) version.

You can test the new version now by adding a line

source /cvmfs/software.metacentrum.cz/modulefiles/5.1.0/loadmodules

to your script before loading a module. Then, you can list all versions of tinker and load default version of tinker as

module avail tinker/ # list available modules
module load tinker   # load (default) module


If you wish to keep up to the current system, it is still possible. Simply list all modules by

module avail tinker

and choose explicit version you want to use.

Documentation

TINKER Wiki Site User's guide

Homepage

https://dasher.wustl.edu/tinker/ https://github.com/TinkerTools/tinker