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QCMP039. VSSPC: Molecular Electrostatic
Potential Mapping Program
by C. Giessner-Prettre, Institut de Biologie
Physico-Chimie, Laboratoire de Biochimie
ThO(e,½)orique, C.N.R.S., 13 rue P. et M.
Curie, Paris Cedex 5, France
Converted by P. C. Mishra and B. P. Asthana, Department of Physics, Banaras Hindu University, Varanasi 221005, India This program is a conversion of QCPE 249 for use on IBM-PC and compatible systems. It is also somewhat modified with respect to QCPE 249. It will run on a system equipped with a coprocessor and is quite convenient to use. Input data are read from a formatted sequential file; and two separate files of the same type are used to store the output, one for the calculated potential energy values and the other for the desired potential energy map, along with certain other data, e.g., the input. The input consists of Cartesian coordinates of atoms, net charges obtained by CNDO/2, INDO or similar calculations and Slater exponents, etc.1 Potential maps can be obtained using a line printer or a dot matrix printer.2,3 __________ References 1C. Giessner-Prettre and A. Pullman, Theoret. Chim. Acta (Berl.), 25, 83 (1972). 2 Anil Kumar and P. C. Mishra, Proc. Ind. Acad. Sci. (Chem. Sci.), in press. 3 P. C. Mishra and R. D. Tewari, Ind. J. Pure & Appl. Phys., in press. __________ FORTRAN 77 (Microsoft FORTRAN) Lines of Code: 329 |