NEA-1414 MOLGEO.
MOLGEO, Molecular Structure Data Tables
NAME OR DESIGNATION OF PROGRAM, COMPUTER, DESCRIPTION OF PROGRAM OR FUNCTION, METHOD OF SOLUTION, RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM, TYPICAL RUNNING TIME, UNUSUAL FEATURES OF THE PROGRAM, RELATED AND AUXILIARY PROGRAMS, STATUS, REFERENCES, MACHINE REQUIREMENTS, LANGUAGE, OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED, OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS, NAME AND ESTABLISHMENT OF AUTHORS, MATERIAL, CATEGORIES
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| Program name | Package id | Status | Status date |
|---|---|---|---|
| MOLGEO | NEA-1414/01 | Tested | 21-APR-1995 |
Machines used:
| Package ID | Orig. computer | Test computer |
|---|---|---|
| NEA-1414/01 | IBM PC | PC-80486 |
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3. DESCRIPTION OF PROGRAM OR FUNCTION
The program provides for crystallographic studies, tables of selected interatomic distances and angles, together with other metrical information of interest in connection with molecular structure. Short distances or large angles between atoms are tabulated or at least mentioned in the comments for different molecules.
The program provides for crystallographic studies, tables of selected interatomic distances and angles, together with other metrical information of interest in connection with molecular structure. Short distances or large angles between atoms are tabulated or at least mentioned in the comments for different molecules.
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4. METHOD OF SOLUTION
The fractional scalar components can always be converted to distance components by multiplying them by the axial lengths. The input consists of the unit cell dimensions and the crystal coordinates of the atoms, which are assigned code numbers 1 - 45. The list of the atomic coordinates is terminated with a zero. Each torsion angle must be retrieved separately by specifying the code numbers of the four atoms concerned. Interatomic distances and angles are then printed in addition to the torsion angle. If torsion angles are not required the code numbers of only three atoms need to be specified; if only one distance is required the code numbers of only two atoms are sufficient. The input file must be terminated with 9999.
The fractional scalar components can always be converted to distance components by multiplying them by the axial lengths. The input consists of the unit cell dimensions and the crystal coordinates of the atoms, which are assigned code numbers 1 - 45. The list of the atomic coordinates is terminated with a zero. Each torsion angle must be retrieved separately by specifying the code numbers of the four atoms concerned. Interatomic distances and angles are then printed in addition to the torsion angle. If torsion angles are not required the code numbers of only three atoms need to be specified; if only one distance is required the code numbers of only two atoms are sufficient. The input file must be terminated with 9999.
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NEA-1414/01
NEA-DB ran the test case included in this package on a PC/8046 (66 MHz) in less than one second.[ top ]
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10. REFERENCES
- M. Akkurt
Bilgisayar Pazari (1992), 39, 82-88
- Z. Payze
Ph.D., Thesis (1991), Erciyes University, Kayseri, Turkey
- M. Akkurt
Bilgisayar Pazari (1992), 39, 82-88
- Z. Payze
Ph.D., Thesis (1991), Erciyes University, Kayseri, Turkey
NEA-1414/01, included references:
- M. Akkurt:A Fortran Program for Molecular Geometry - This Program Calculates
Bond Lengths, Bond Angles, Torsion Angles
(1991).
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NEA-1414/01
The program was installed at the NEA-DB on a DELL 466/L PC/80486 (66 MHz).The size of the executable file produced using the Microsoft compiler and linker is 36 Kbytes, whereas the filesize of the MOLGEO executable created using the Lahey compiler and linker (including the stub-loader) is 243 Kbytes.[ top ]
13. OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED
MS-DOS V3.30.
NEA 1414/01: The program was installed at the NEA-DB under MS-DOS 6.2. Two different executable files were created; compiled and linked, respectively, with:
- the Lahey F77L-EM/32 Fortran 77 compiler Version 5.20 and the
Lahey linker 386LINK Version 5.1;
- the Microsoft Fortran 77 compiler Version 5.10 and linker
Version 5.15.
MS-DOS V3.30.
NEA 1414/01: The program was installed at the NEA-DB under MS-DOS 6.2. Two different executable files were created; compiled and linked, respectively, with:
- the Lahey F77L-EM/32 Fortran 77 compiler Version 5.20 and the
Lahey linker 386LINK Version 5.1;
- the Microsoft Fortran 77 compiler Version 5.10 and linker
Version 5.15.
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NEA-1414/01
| File name | File description | Records |
|---|---|---|
| NEA1414_01.001 | MOLGEO Information File | 168 |
| NEA1414_01.002 | Source code of program MOLGEO | 143 |
| NEA1414_01.003 | Batch file to create the "Lahey" executable | 35 |
| NEA1414_01.004 | Batch file to create the "MicroSoft" exec. | 34 |
| NEA1414_01.005 | MOLGEO "Lahey" executable | 0 |
| NEA1414_01.006 | MOLGEO "MicroSoft" executable | 0 |
| NEA1414_01.007 | Sample input file (test case) | 34 |
| NEA1414_01.008 | Sample output file (from MOLGEOLH.EXE) | 72 |
| NEA1414_01.009 | Sample output file (from MOLGEOMS.EXE) | 72 |
| NEA1414_01.010 | Lahey aux. file of runtime error messages | 0 |
| NEA1414_01.011 | Auxiliary "editor" file | 0 |
| NEA1414_01.012 | Auxiliary file used by Q.BAT | 0 |
| NEA1414_01.013 | DOS file-names | 12 |
Keywords: crystallography, molecules.