last modified: 21-APR-1995 | catalog | categories | new | search |

NEA-1414 MOLGEO.

MOLGEO, Molecular Structure Data Tables

top ]
1. NAME OR DESIGNATION OF PROGRAM:  MOLGEO.
top ]
2. COMPUTERS
To submit a request, click below on the link of the version you wish to order. Only liaison officers are authorised to submit online requests. Rules for requesters are available here.
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
top ]
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.
top ]
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.
top ]
5. RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM

If more than 45 atoms are required, the array dimensions in the main program must be changed.
top ]
6. TYPICAL RUNNING TIME:  One to three minutes.
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 ]
7. UNUSUAL FEATURES OF THE PROGRAM

The program is useful in calculating the geometry of a molecule.
top ]
8. RELATED AND AUXILIARY PROGRAMS:
top ]
9. STATUS
Package ID Status date Status
NEA-1414/01 21-APR-1995 Tested at NEADB
top ]
10. REFERENCES

- 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).
top ]
11. MACHINE REQUIREMENTS:  IBM/PC or compatible computer.
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 ]
12. PROGRAMMING LANGUAGE(S) USED
Package ID Computer language
NEA-1414/01 FORTRAN-77
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.
top ]
14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS:
top ]
15. NAME AND ESTABLISHMENT OF AUTHORS

      M. Akkurt
      Department of Physics
      Faculty of Arts and Sciences
      Erciyes University
      38039 KAYSERI, Turkey
top ]
16. MATERIAL AVAILABLE
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
top ]
17. CATEGORIES
  • Q. Materials.

Keywords: crystallography, molecules.