Comparative review of molecular modelling software for personal computers.

Abstract

The cost of software and the mainframe hardware necessary for the conformational analysis and molecular modelling of both small (less than 500 atoms) and large molecules can still be prohibitive for some institutions and research groups. However, with recent developments in personal computers (PCs) and the associated hardware technology, molecular modelling has become a tool affordable by most researchers in the chemistry and biochemistry fields, both in the laboratory and at home. Thus it is hoped that this comparative assessment of molecular modelling software available for PCs will provide valuable guidance for investment in such software. In terms of hardware, the usual PC systems used by the scientific community are Apple, AppleMacintosh, IBM, and IBM-compatible PCs. The largest variety of modelling software is available for the IBM systems; thus the following packages have been acquired for the purpose of this review: CRYS-X [1], ALCHEMY [2], CAMSEQ/M** and CAMSEQ/PC [3], MG P [4], M O L G R A F [5] (available in both Apple I! and IBM versions), and P R O M O D E L E R I [6]. A Molecular Graphics' program for Apple computers (also available for IBM PCs) has been reviewed previously [7]. All these software packages fit the $200-1,000 price bracket; P R O M O D E L E R I [6] may also be obtained as a hardware/software package. Only CRYS-X (incidentally on the cheaper side of this range) is supplied with source code (Microsoft Fortran), a great advantage to anybody with specialist applications development in mind. All these packages will run on IBMs (PC, AT, XT or compatibles), with at least 512-640 Kbytes of processor memory, under the MS-DOS operating system. Two 360-Kbyte and/or 1.2 Mbyte 51/4 " floppy-disc drives are essential. Most of the packages require an Enhanced Graphics Adaptor (EGA) card with 256 Kbytes of extra memory and a compatible monitor; however, some