Melting Points of OPC and OPC3 Water Models,ACS Omega

当前位置： X-MOL 学术 › ACS Omega › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Melting Points of OPC and OPC3 Water Models
ACS Omega ( IF 3.7 ) Pub Date : 2020-09-22 , DOI: 10.1021/acsomega.0c02638
Yeyue Xiong ₁ , Parviz Seifpanahi Shabane ₂ , Alexey V Onufriev _{2,

3,

4}

Affiliation

A recently introduced family of globally optimal water models, OPC, has shown promise in a variety of biomolecular simulations, but properties of these water models outside of the liquid phase remain mostly unexplored. Here, we contribute to filling the gap by reporting melting temperatures of ice I_h of OPC and OPC3 water models. Through the direct coexistence method, which we make available in the AMBER package, the melting points of OPC and OPC3 are estimated as 242 and 210 K, similar to TIP4P-Ew and SPC/E models, respectively, and appreciably below the experimental value of 273.15 K under 1 bar pressure. Water models of the OPC family were optimized to best reproduce water properties in the liquid phase where these models offer noteworthy accuracy advantages over many models of previous generations. It is not surprising that the accuracy of OPC models in describing the phase transition to the solid state does not appear to offer similar improvements. The new anisotropic barostat option implemented in AMBER may benefit system preparation and simulation outside of the direct coexistence applications, such as modeling of membranes or very long DNA strands.

中文翻译：

OPC 和 OPC3 水模型的熔点

最近推出的全球最优水模型系列 OPC 在各种生物分子模拟中显示出前景，但这些水模型在液相之外的特性仍未得到探索。在这里，我们通过报告冰的融化温度I _h来填补空白OPC 和 OPC3 水模型。通过我们在 AMBER 包中提供的直接共存方法，OPC 和 OPC3 的熔点估计为 242 和 210 K，分别类似于 TIP4P-Ew 和 SPC/E 模型，并且明显低于实验值1 巴压力下为 273.15 K。OPC 系列的水模型经过优化，可以最好地再现液相中的水特性，这些模型与前几代的许多模型相比具有显着的精度优势。毫不奇怪，OPC 模型在描述向固态的相变时的准确性似乎没有提供类似的改进。在 AMBER 中实施的新的各向异性恒压器选项可能有益于直接共存应用程序之外的系统准备和仿真，

更新日期：2020-10-06

点击分享查看原文

点击收藏

公开下载

阅读更多本刊新发论文本刊介绍/投稿指南