Bugs in computational chemistry software and their consequences: the importance of the source code

Area of Science:

• Computational chemistry
• Molecular modeling
• Scientific software development

Background:

• Computational chemistry has emerged as a significant research field due to advancements in computing power and mathematical concepts.
• Early computational chemistry software was freely distributed, but modern programs are often copyrighted and feature user-friendly graphical interfaces.
• The increasing accessibility, or democratization, of computational chemistry tools has fueled its success and adoption by non-theoreticians.

Purpose of the Study:

• To highlight the evolution of computational chemistry software from freely distributed tools to commercially available products.
• To discuss the impact of user-friendly interfaces on the adoption of computational chemistry by a broader scientific audience.
• To emphasize the continued importance of source code availability in the selection of molecular modeling software.

Main Methods:

• Analysis of the historical development of computational chemistry software.
• Review of current trends in molecular modeling software market.
• Evaluation of software selection criteria in computational chemistry.

Main Results:

• The field of computational chemistry has experienced rapid growth, driven by technological advancements and increased accessibility.
• A competitive market for molecular modeling software has emerged, with numerous packages offering similar functionalities.
• Despite the proliferation of user-friendly software, the availability of source code is presented as a critical factor for program selection.

Conclusions:

• The democratization of computational chemistry tools has broadened its application across various chemistry-related problems.
• The commercialization of software has led to a diverse market, necessitating careful evaluation of available options.
• Source code availability is crucial for transparency, customization, and long-term viability in computational chemistry software selection.