SSC - Systematic Screening of Conformers

 

 

by Sanliang Ling and Maciej Gutowski

 

hosted by

 

Download SSC

 

1. Introduction

 

SSC is an automatic conformation generator which could be used to generate conformations for systematic search of the conformational space of a molecule. The user will be asked to provide the Cartesian coordinates of the molecule (path of the *.xyz file). To obtain the library of conformations of a molecule, the user will need to specify which dihedral angles he/she wants to activate (the two atoms involved in a rotational bond) and how many rotamers he/she wants to consider for this dihedral angle. Once these information is available, then SSC will start to generate possible conformations for each rotational bond recursively until all rotational bonds which the user specifies have been scanned. The outcome of this operation is geometries (in the form of separate *.xyz files) of all possible conformations subjected to constraints which the user specifies. It is also possible to prepare Gaussian input files for these geometries with SSC. To do this, the user will be asked to provide information about the Route Section for a Gaussian job, and the Charge and Multiplicity of the molecule that the user is working with. Finally, Gaussian input files for all geometries available in the library of conformations will be created.

 

2. Citation and Feedback

 

SSC is available for free on the basis of GNU license. We kindly ask the user to cite it as below to recognize the authors¡¯ efforts to write this software:

 

¡°Ling, S.; Gutowski, M. SSC: A Tool for Constructing Libraries for Systematic Screening of Conformers. J. Comput. Chem., 32, 2047-2054 (2011); available at http://sscf.sf.net.¡±

 

This software comes without warranty or guarantee of support, and the user should use it at their own risk. However, we are glad and willing to meet the needs of our user community. Please send bug reports, requests for enhancement, or other comments to the authors.

 

3. Download and Usage

 

To download SSC, just click here. The current version is 1.00.

 

SSC is written with C programming language within the environment of Microsoft Visual Studio (C++ 2008 Express Edition). It is provided as a *.zip archive which contains the GNU GENERAL PUBLIC LICENSE file, our source code, the executable and the current manual. It is currently only available on Windows OS (we have tested it on Windows XP and Windows 7). It has been statically compiled with Microsoft Visual Studio (C++ 2008 Express Edition). The user is suggested to use the provided executable (SSC.exe). To run it, just double click the icon of the provided executable and follow the instructions.

 

ATTENTION: SSC will create three sub-directories on the user¡¯s computer in the current directory where the executable is, and their names are ¡°geom¡±, ¡°temp¡± and ¡°input¡±, respectively. If there is already sub-directory which has the name ¡°geom¡±, ¡°temp¡± or ¡°input¡± in the current directory, it will be deleted and replaced with a new empty one, and if this is really the case, the user is suggested to rename it or move it to somewhere else so that his/her data in this sub-directory will not be wrongly deleted.