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Modeling an Enzyme Active Site using Molecular Visualization Freeware

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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.

Giovanni Li Manni¹, Ignacio Fdez Galván², Ali Alavi^1,3

¹Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.

Journal of Chemical Theory and Computation

|May 22, 2023

Summary

OpenMolcas, an open-source computational chemistry software, has new features for electronic structure, spectroscopy, and molecular dynamics. These advancements enhance its capabilities for advanced atomistic simulations.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Open-source software development in computational chemistry is crucial for advancing scientific research.
The OpenMolcas environment provides a platform for complex chemical simulations.

Purpose of the Study:

To detail the recent developments and new functionalities in the OpenMolcas software package since spring 2020.
To highlight the expanded capabilities of OpenMolcas for various computational chemistry applications.

Main Methods:

The report focuses on novel functionalities in the stable branch of OpenMolcas.
Developments are presented across thematic sections including electronic structure theory, spectroscopy, and molecular dynamics.
Integration with other software packages via interfaces is also covered.

Main Results:

Significant updates have been made to electronic structure theory methods.
New capabilities for electronic spectroscopy simulations are now available.
Enhanced features for analytic gradients, molecular structure optimizations, and ab initio molecular dynamics have been implemented.

Conclusions:

OpenMolcas has been significantly enhanced with new features and functionalities.
The software serves as an attractive platform for state-of-the-art atomistic computer simulations.
The developments broaden the scope of chemical phenomena addressable by OpenMolcas.