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dc.contributor.authorThulin, Michael
dc.contributor.authorMunkerup, Kristin
dc.contributor.authorHuang, Kuo-Wei
dc.date.accessioned2019-06-16T15:43:03Z
dc.date.available2019-06-16T15:43:03Z
dc.date.issued2019-06-13
dc.identifier.citationThulin, M., Munkerup, K., & Huang, K.-W. (2019). GenRot - Software to generate rotamers of molecules from Gaussian input files. KAUST Research Repository. https://doi.org/10.25781/KAUST-33A7Q
dc.identifier.doi10.25781/KAUST-33A7Q
dc.identifier.urihttp://hdl.handle.net/10754/655596
dc.descriptionThe GenRot program takes a typical Gaussian .gjf file (connectivity written after XYZ) as input, and generates new XYZ data based on inputs from the user. After opening the file in the program, the user clicks on 4 atoms to define a dihedral angle and determines the degree of rotation they wish for that angle. This is repeated until all the dihedral angles that the user wants to rotate have been defined. The program will rotate each of the dihedral angles 360/n times, where n is the rotation degree from the user input. If n, is, for example, 33, then 360/33=10.9, the number will be rounded down to 10. If the user wants to rotate four dihedral angles 120 degrees each, the program generates (360/120)^4 = 81 rotamers. It is possible for the user to change the route section of the Gaussian input file, in case there was an error, and also to append text to the end of the file. When all the dihedral angles have been chosen, and the desired rotation defined, one simply clicks “Generate files”, and all files are generated into folder specified by the user. While the program reads Gaussian type input file only, it can in principle generate files with any information before and after the XYZ data, and may be suited to generate input files for other quantum calculation software.
dc.rightsThis code is licensed under the GNU Lesser General Public License version 3.
dc.rights.urihttps://doc.qt.io/qt-5/lgpl.html
dc.subjectRotamers, Conformers, Gaussian input files, xyz
dc.subjectAutomatic generation of files
dc.titleGenRot - Software to generate rotamers of molecules from Gaussian input files
dc.typeSoftware
dc.contributor.departmentKAUST Catalysis Center
dc.language.programmingC++
dc.language.programmingOpenGL
refterms.dateFOA2019-06-16T15:43:03Z
kaust.request.doiyes


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