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This information can be used to set the parameters correctly in the param.inc, fort.14 and fort.10.Ī output will be written into which is a complete fort.15 file suitable for use with CASTEP. ![]() An orthonormal basis set is assumed and these values should be given in Angstroms in the following format: x,y,z The number of atoms of each type and the species corresponding to that type are then displayed along with the total number of atoms and types and the maximum number of atoms of any one type. The program will then prompt the user to enter the supercell lattice parameters for the x,y and z directions. The minimum and maximum x,y and z coordinates are displayed to allow the choice of suitable lattice parameters. The atoms read from the pdb file will be displayed along with their positions in Angstroms along orthonormal axis directions. To use the utility ensure that an executable is visible in your PATH environment variable and type: pdb2fort at the command line. Further information for inclusion in the param.inc and fort.14 files is also given. Pdb2fort This utility takes a pdb format file and creates a fort.15 file suitable for use with CASTEP. If you have any questions regarding CASTEP and its uses or these utilities, please contact the author. ![]() Alterantively (preferably) if you want to try to make some changes yourself feel free, but please see the conditions below. There are many potential additions that could be made to these utilities and if you have any ideas please contact the author (address below). The application log2fort converts a CASTEP log output into a fort.15 CASTEP input file. The CSD is produced by the Cambridge Crystallographic Data Centre located at 12 Union Road, Cambridge, CB2 1EZ. The application jnl2pdb converts.jnl files created by the Cambridge Structure Database (CSD) program Quest into simple pdb files. The pdb filetype is widely used and is recognised by most molecular modeling packages including the public domain application 'Rasmol'. They enable easy conversion of Protein DataBase (pdb) files into a form suitable for use with CASTEP (pdb2fort) and CASTEP log files into pdb files for easy presentation of results (log2pdb). DAFTAR LAGU TERBARU INUL VISTA SERIALIntroduction The two applications pdb2fort and log2pdb are for use with CAmbridge Serial Total Energy Package (CASTEP). 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