Shell Interface for Combining Tinker with ONIOM (SICTWO) Home Page
W. M. C. Sameera
Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan.
Institute for Chemical Research of Catalonia, ICIQ, Av. Països Catalans 16, 43007, Tarragona, Catalonia, Spain.
Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Catalonia, Spain.
SICTWO is an easy-to-use program that gives access to the force fields in the Tinker molecular mechanics program from Gaussian09 calculations. SICTWO is available free of charge for academic users. The ONIOM(QM:MM) implementation in SICTWO supports for several polarizable and non-polarizable force fields;
Polarizable force fields:
Non-polarizable force fields:s
- AMOEBA (2004, 2009, 2013) polarizable atomic multipole force field
- Liam Dang's polarizable model
SICTWO does not require modifications to either the Gaussian09 or Tinker original codes. See the SICTWO manual for installation procedure, implementation and modules, and examples. Gaussian 09 licenses can be obtained from Gaussian Inc. Tinker program is available from Tinker home page.
- AMBER (ff94, ff96, ff98, ff99, ff99SB)
- CHARMM (19, 22, 22/CMAP)
- MM2 (1991), MM3 (2000)
- OPLS-UA, OPLS-AA
- Merck Molecular Force Field (MMFF)
SICTWO v1.0 (released on 2015.06.04)
Click here to download SICTWO v1.0 manual (PDF format, xx MB)
Current version supports for Gaussian09 (tested up to revision D.01) and
Tinker 6.3. SICTWO can be executed from Linux and Mac OS.
How to obtain SICTWO
SICTWO program can be obtained from Prof. Feliu Maseras (Institute of Chemical Research of Catalonia). Fill the license agreements form, and e-mail the application to Prof. Feliu Maseras. Then, you will receive the source files of SICTWO.
W. M. C. Sameera, F. Maseras, Expanding the range of force fields available for ONIOM calculations: the SICTWO interface. (submitted)
Page last modified 2015-06-04