Bentrup Jonas, Weiß Rahel, Zeller Felix, Neudecker Tim
Institute for Physical and Theoretical Chemistry, University of Bremen, Bremen, Germany.
Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany.
J Comput Chem. 2025 Jan 30;46(3):e70024. doi: 10.1002/jcc.70024.
The eXtended Hydrostatic Compression Force Field (X-HCFF) is a mechanochemical approach in which a cavity is used to exert hydrostatic pressure on a target system. The cavity used in this method is set up to represent the van der Waals (VDW) surface of the system by joining spheres sized according to the respective atomic VDW radii. The size of this surface can be varied via a scaling factor, and it can be shown that the compression forces exerted in X-HCFF in its current implementation depend on this factor. To address this dependency, we have developed a rescaling formalism for the applied forces, allowing us to drastically reduce the dependency of the compression forces on the chosen scaling factor. Independency from the scaling factor is important, as the scaling of the VDW spheres is often used to ensure an overlap of cavities in supramolecular complexes, which is necessary for the simulation of chemical reactions. Our rescaling formalism reduces the empiricism of the X-HCFF approach and boosts its applicability in the field of computational high-pressure chemistry.
扩展静水压缩力场（X-HCFF）是一种机械化学方法，其中利用一个腔体对目标系统施加静水压力。该方法中使用的腔体通过连接根据各个原子范德华（VDW）半径确定尺寸的球体来设置，以代表系统的范德华表面。这个表面的大小可以通过一个缩放因子来改变，并且可以证明，当前实现方式下X-HCFF中施加的压缩力取决于这个因子。为了解决这种依赖性，我们为施加的力开发了一种重新缩放形式，使我们能够大幅降低压缩力对所选缩放因子的依赖性。与缩放因子无关很重要，因为VDW球体的缩放通常用于确保超分子复合物中腔体的重叠，这对于化学反应的模拟是必要的。我们的重新缩放形式减少了X-HCFF方法的经验性，并提高了其在计算高压化学领域的适用性。
