SI2-CHE: Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces

分子动力学模拟为研究广泛的化学和生化系统提供了强有力的工具。模拟提供了原子随时间扩散的影像，从中可以计算出重要的动力学和热力学性质。然而，这些模拟的可靠性受到用于描述系统中原子如何相互作用的模型的准确性的限制。使用固定电荷的传统力场是限制计算机模拟成功应用于计算化学、生物化学和材料科学中各种重大挑战问题的主要因素。极化经验力场，通过允许原子中心电荷根据其环境变化而变化，提供了一个明确和系统的改进，最近由力场发展的大多数主要研究小组开发，以提高准确性。这些先进的势能表面对于未来的重大挑战应用非常重要，例如环保材料的设计，化学反应和化学合成的关键反应性，以及生物复杂性，如蛋白质-药物相互作用。然而，使用先进的势能表面来解决这些具有重大挑战的化学问题存在障碍：模型的计算成本，有限的传播到广泛的社区代码，以及在HPC架构和较新的GPU和多核硬件上的滞后质量软件实现。为了解决这些问题，我们组织了一个英国和美国的联盟，该联盟代表了计算化学软件社区的广泛横截面，涉及化学和生化应用、力场开发、电子结构方法、分子动力学算法和计算机科学专家的软件工程。在这个项目中，最先进的极化势能函数将在许多最广泛使用的模拟代码中持续实现和测试。将使用最新的软件开发实践来确保可免费获得的开发软件符合健壮性、可维护性和可用性的最高标准。还将实施新的方法来提高这些模型的计算性能。我们工作的一个重要方面是将这些最新的力场模型与量子力学方法结合起来，使化学反应性和激发态的精确建模成为可能。我们与美国和英国大学以及高性能计算中心之间的国际合作将确保分子模拟软件的投资成功地部署在当前和新兴的硬件上，并将在社区可用性和可持续性方面实现长期回报。该项目将通过在各种现成和广泛使用的软件平台上提供一致和可持续的最新科学实现，从而导致先进势能表面使用的逐步改变。

Molecular dynamics simulations provide a powerful tool to study a wide range of chemical and biochemical systems. The simulations provide a movie of the atoms diffusing over time, from which important dynamic and thermodynamic properties may be calculated. The reliability of these simulations is, however, limited by the accuracy of the model used to describe how the atoms in the system interact with each other. Conventional force fields, in which fixed charges are used, represent a major factor limiting the successful application of computer simulations to a variety of grand challenge problems in computational chemistry, biochemistry and materials science. Polarizable empirical force fields, which offer a clear and systematic improvement by allowing atom-centred charges to change depending on their environment, have been recently developed by most major research groups in force field development to increase accuracy. These advanced potential energy surfaces are important for the future of grand challenge applications such as the design of environmentally friendly materials, chemical reactions and reactivity critical for chemical synthesis, and biological complexity such as protein-drug interactions.However, there are obstacles to using advanced potential energy surfaces for these grand challenge chemistry problems: the computational cost of the models, limited dissemination to a broad range of community codes, and lagging quality software implementations on HPC architectures and newer GPU and multicore hardware. To address these issues, we have organized a UK and US consortium that represents a broad cross section of the computational chemistry software community involved in chemical and biochemical applications, force field development, electronic structure methods, molecular dynamics algorithms, and software engineering with computer science experts. In this project, state-of-the-art polarizable potential energy functions will be consistently implemented and tested in a number of the most widely used simulation codes. The latest software development practices will be used to ensure that the freely-available developed software meets the highest standards of robustness, maintainability, and usability. New methodologies to improve the computational performance of these models will also be implemented. An important aspect of our work is to combine these latest force field models with quantum mechanical methods, allowing the accurate modelling of chemical reactivity and excited states. Our international collaboration between US and UK universities and HPC centres will ensure that the investment made in molecular simulation software is successfully deployed on current and emergent hardware and will also realize a long term payoff in community availability and sustainability. This project will lead to a step-change in the use of advanced potential energy surfaces by delivering consistent and sustainable implementations of the latest science on a diverse range of readily available and widely utilised software platforms.