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QMAC018. VSSMAC: Molecular Electrostatic Potential Mapping
Program
by C. Giessner-Prettre, Institut de Biologie Physico- Chimie, Laboratoire de Biochimie Théorique, C.N.R.S., 13 rue P. et M. Curie, Paris Cedex 5, France Converted by M. P. Sigalas and G. A. Katsoulos, Laboratory of Applied Quantum Chemistry, Department of Chemistry, Aristotle University of Thessaloniki, 540 06 Thessaloniki, Greece This program is a conversion of QCPE 249 for use on the Apple Macintosh computers. The original program has been modified by means of a number of routines for reading the input data either interactively from screen or from a formatted sequential file. In this version the program can be also used for the calculation of the electrostatic potential values at any point requested. The input consists of Cartesian coordinates of atoms, net charges obtained by a quantum chemical calculation and Slater exponents1 and certain directives concerning the size and the orientation of the map plane. The program uses two separated files to store the output: one for the desired potential energy map, along with a summary of the input data, and the other (optional and formatted in columns) for the coordinates within the map plane and the corresponding values of the potential energy. The second file can be used as input data in a three-dimensional charting program2 for creating high quality 3D or contour plots. _________ References: 1. C. Giessner-Prettre and A. Pullman, Theor. Chim. Acta (Berl.), 25, 83 (1972). 2. L. Wilkinson, SYSTAT: The System for Statistics. SYSTAT Inc., Evanston, IL., 1990. Lines of Code: 551 FORTRAN 77 (Absoft FORTRAN v.2.3) |