MORPHY, a program for an automated "atoms in molecules" analysis

Paul L A Popelier

doi:10.1016/0010-4655(95)00113-1

MORPHY, a program for an automated "atoms in molecules" analysis

Research output: Contribution to journal › Article › peer-review

Abstract

The operating manual for a structured FORTAN 77 program called MORPHY is presented. This code performs an automated topological analysis of a molecular electron density and its Laplacian. The program is written in a stylistically homogeneous, transparant and modular manner. The input is compact but flexible and allows for multiple jobs in one deck. The output is detailed and has an attractive lay-out. Critical points in the charge density and its Laplacian can be located in a robust and economic way and are displayed via an external on-line visualisation package. The gradient vector field of the charge density can be traced with great accuracy, planar contour, relief and one-dimensional line plots of many scalar properties can be generated. Non-bonded radii are calculated and analytical expressions for interatomic surfaces are computed (with error estimates) and plotted. MORPHY is interfaced with the AIMPAC suite of programs. The capabilities of the program are illustrated with two test runs and five selected figures.

Original language	English
Pages (from-to)	212-235
Number of pages	23
Journal	Computer Physics Communications
Volume	93
Issue number	2-3
DOIs	https://doi.org/10.1016/0010-4655(95)00113-1
Publication status	Published - Feb 1996

Keywords

Atoms in molecules
Electron density
Laplacian
Topology

Access to Document

10.1016/0010-4655(95)00113-1

Cite this

@article{fe60040bc423459ab64a1627c73c4a6d,

title = "MORPHY, a program for an automated {"}atoms in molecules{"} analysis",

abstract = "The operating manual for a structured FORTAN 77 program called MORPHY is presented. This code performs an automated topological analysis of a molecular electron density and its Laplacian. The program is written in a stylistically homogeneous, transparant and modular manner. The input is compact but flexible and allows for multiple jobs in one deck. The output is detailed and has an attractive lay-out. Critical points in the charge density and its Laplacian can be located in a robust and economic way and are displayed via an external on-line visualisation package. The gradient vector field of the charge density can be traced with great accuracy, planar contour, relief and one-dimensional line plots of many scalar properties can be generated. Non-bonded radii are calculated and analytical expressions for interatomic surfaces are computed (with error estimates) and plotted. MORPHY is interfaced with the AIMPAC suite of programs. The capabilities of the program are illustrated with two test runs and five selected figures.",

keywords = "Atoms in molecules, Electron density, Laplacian, Topology",

author = "Popelier, {Paul L A}",

note = "Times Cited: 173",

year = "1996",

month = feb,

doi = "10.1016/0010-4655(95)00113-1",

language = "English",

volume = "93",

pages = "212--235",

journal = "Computer Physics Communications",

publisher = "Elsevier BV",

number = "2-3",

}

TY - JOUR

T1 - MORPHY, a program for an automated "atoms in molecules" analysis

AU - Popelier, Paul L A

N1 - Times Cited: 173

PY - 1996/2

Y1 - 1996/2

N2 - The operating manual for a structured FORTAN 77 program called MORPHY is presented. This code performs an automated topological analysis of a molecular electron density and its Laplacian. The program is written in a stylistically homogeneous, transparant and modular manner. The input is compact but flexible and allows for multiple jobs in one deck. The output is detailed and has an attractive lay-out. Critical points in the charge density and its Laplacian can be located in a robust and economic way and are displayed via an external on-line visualisation package. The gradient vector field of the charge density can be traced with great accuracy, planar contour, relief and one-dimensional line plots of many scalar properties can be generated. Non-bonded radii are calculated and analytical expressions for interatomic surfaces are computed (with error estimates) and plotted. MORPHY is interfaced with the AIMPAC suite of programs. The capabilities of the program are illustrated with two test runs and five selected figures.

AB - The operating manual for a structured FORTAN 77 program called MORPHY is presented. This code performs an automated topological analysis of a molecular electron density and its Laplacian. The program is written in a stylistically homogeneous, transparant and modular manner. The input is compact but flexible and allows for multiple jobs in one deck. The output is detailed and has an attractive lay-out. Critical points in the charge density and its Laplacian can be located in a robust and economic way and are displayed via an external on-line visualisation package. The gradient vector field of the charge density can be traced with great accuracy, planar contour, relief and one-dimensional line plots of many scalar properties can be generated. Non-bonded radii are calculated and analytical expressions for interatomic surfaces are computed (with error estimates) and plotted. MORPHY is interfaced with the AIMPAC suite of programs. The capabilities of the program are illustrated with two test runs and five selected figures.

KW - Atoms in molecules

KW - Electron density

KW - Laplacian

KW - Topology

U2 - 10.1016/0010-4655(95)00113-1

DO - 10.1016/0010-4655(95)00113-1

M3 - Article

VL - 93

SP - 212

EP - 235

JO - Computer Physics Communications

JF - Computer Physics Communications

IS - 2-3

ER -

MORPHY, a program for an automated "atoms in molecules" analysis

Abstract

Keywords

Access to Document

Fingerprint

Cite this