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ParamIT is a toolkit aiding the development of molecular mechanical force field parameterization of small, drag like, molecules within CHARMM general force field (CGenFF) protocol. The developed toolkit helps the researchers in following ways: 1) automating the creation of multiple input files for quantum and molecular mechanics programs, 2) automating the output analysis and 3) substitute the use of full MM programs with a faster specialized one. The developed tools include: 1) generator of...

The OpenCMISS-Zinc Library (opencmiss.org/zinc), or Zinc, is a software library for building interactive graphical modelling and visualisation applications. Models are represented in Zinc as mathematical fields defined over domains, including finite elements with support for high-order basis functions, complex parameter mappings and time variation, and image-based fields. Further fields can be defined by mathematical expressions and algorithms on existing fields, including image...