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Moloc: Molecular Modelling on UNIX Workstations: 1 Introduction

Introduction

Moloc is a software package designed for interactive manipulation, visualization, and evaluation of molecular structures in three-dimensional space. Manipulation includes building an modifying molecular models ranging from small molecules up to large biopolymers. Visualization on the graphics screen can be by direct monoscopic view or, depending on hardware equipment, a more sophisticated stereoscopic display to enhance three-dimensional perception. High emphasis has been placed on interactivity such that any view appropriate for the desired manipulations can immediately be assumed. A wide variety of evaluations is possible, ranging from various geometric properties to energetic quantities, such as conformational strains or intermolecular interactions. Apart from printed numerical output, the results of such evaluations can be displayed graphically (e.g. hydrogen bonds).

Specially designed tools are implemented for various purposes such as model building in protein X-ray crystallography, pharmacophore modelling, pharmacophoric diversity analysis etc. These activities are often used in conjunction with other software. Correspondingly, Moloc is capable of writing many different file types which provide the interfaces to communicate with these programs.

Moloc is at present a constantly evolving software package where modifications and enhancements are expected to be immediately available after implementation. Consequently, a continuous-update scheme is followed in which the executable file indicates its date of birth. In an update history web page, all changes are documented with their date of implementation, such that the user can check by comparing dates whether a change is already effective in the version he is using. In Basel, most changes are generally immediately active, while for the other centers distributions are made occasionally, usually upon request.

This manual is an account of the present status of the program (November 97) and updates the earlier manual Moloc 2.0.

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