About

PySoftK has been designed such that it is :

• Easy to use:

  Creating and setting up atomistic molecular models for different polymers with PySoftK is simple and straightforward. The code has been developed to be easily integrated with further Python scripting language capabilites.

• Flexible:

  PySoftK can perform a sequence of calculations with the use of simple “for-loop” structures. The code has been developed employing a modular approach to carry out many common simulation tasks. Similarly, algorithmic tools have been incorporated to facilitate the performance of high-throughput calculations (HTC) with structures created by PySoftK or provided by the user.

• Open to participation:

  PySoftK has been released under GNU Lesser General Public License version 3.0 or any later version.