A transferable double exponential potential for condensed phase simulations of small molecules.
A transferable double exponential potential for condensed phase simulations of small molecules.
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DOI：
10.1039/d3dd00070b
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发表时间：
2023-08-08
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Lennard-Jones势是描述凝聚相可转移力场中非键相互作用的最广泛使用的函数。这不是因为它有一个最优的函数形式，而是因为它是计算费用是主要考虑因素时的遗留问题，这种潜力在数值上特别方便。目前，它之所以持续存在，是因为到目前为止，重写分子建模软件和训练新力场所需的努力是令人望而却步的。在这里，我们将Smirnoff-Plugins作为一个灵活的框架来扩展Open Force field软件堆栈，以允许自定义力场函数形式。我们部署了带有自动开放力场基础设施的Smirnoff-Plugins，以训练基于最近提出的双指数泛函形式的可转移的小分子力场，关于超过1000个实验凝聚相性质。对所得力场的广泛测试表明，与最先进的基于Lennard-Jones的力场相比，在传递自由能方面有了改进，具有可接受的构象能量学、运行时间和收敛特性。开放式力场软件堆栈被用来根据1000多个实验凝聚相物理性质，基于双指数函数形式自动训练可转移的小分子力场。
The Lennard–Jones potential is the most widely-used function for the description of non-bonded interactions in transferable force fields for the condensed phase. This is not because it has an optimal functional form, but rather it is a legacy resulting from when computational expense was a major consideration and this potential was particularly convenient numerically. At present, it persists because the effort that would be required to re-write molecular modelling software and train new force fields has, until now, been prohibitive. Here, we present Smirnoff-plugins as a flexible framework to extend the Open Force Field software stack to allow custom force field functional forms. We deploy Smirnoff-plugins with the automated Open Force Field infrastructure to train a transferable, small molecule force field based on the recently-proposed double exponential functional form, on over 1000 experimental condensed phase properties. Extensive testing of the resulting force field shows improvements in transfer free energies, with acceptable conformational energetics, run times and convergence properties compared to state-of-the-art Lennard–Jones based force fields. The Open Force Field software stack is employed to automatically train a transferable, small molecule force field, based on the double exponential functional form, on over 1000 experimental condensed phase physical properties.
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影响因子：
5.5
作者：
Man, Viet Hoang;Wu, Xiongwu;Wang, Junmei
通讯作者：
Wang, Junmei
影响因子：
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作者：
Cole, Daniel J.;de Vaca, Israel Cabeza;Jorgensen, William L.
通讯作者：
Jorgensen, William L.
影响因子：
5.5
作者：
Jorge, Miguel;Barrera, Maria Cecilia;Milne, Andrew W.;Ringrose, Chris;Cole, Daniel J.
通讯作者：
Cole, Daniel J.
影响因子：
4.4
作者：
JORGENSEN, WL;CHANDRASEKHAR, J;KLEIN, ML
通讯作者：
KLEIN, ML
影响因子：
4.3
作者：
Eastman P;Swails J;Chodera JD;McGibbon RT;Zhao Y;Beauchamp KA;Wang LP;Simmonett AC;Harrigan MP;Stern CD;Wiewiora RP;Brooks BR;Pande VS
通讯作者：
Pande VS