Cartesius Library
Cartesius Library
Authors
A.L. Tchougréeff and contributors

Introduction

This is programming reference of Cartesius Library. It is based on A.L. Tchougréeff. Hybrid Methods of Molecular Modeling. – Monograph. 346 pp. Springer Verlag, 2008 and other publications.

It uses object version of fortran (2003) and tries to implement the main idea "Diviser chacune des difficultés afin de mieux les examiner et les résoudre" - R. Des Cartes. Previous publications resulted in a series of efficient methods graphically represented below:

These methods are available through our NetLaboratory portal:

Based on this experience and general understainding of the universality of the group function/effective Hamiltonian formalisms as applied to the problems of molecular and materials modeling (for more details see here and here)
we undertook the current development of the present cartesius_fort library. For more details see. With help of this library the following applied packages are developed

and are available through our NetLaboratory portal.

Coming soon:

  • LiquIon - specialized package for ionic liquids
  • zeus - specialized package for zeolites
  • proteus - specialized package for proteins

Contributors

  • Ilya V. Popov (Moscow)
  • Victor V. Slavin (Kharkov)
  • Peter Reinhardt (Paris)

Special thanks to Timphey S. Kushnir (Moscow) for his kind help with the maintenance of the developing and access infrastructure at this web site.