论文标题
使用经典电势探测熵和焓差的力场灵敏度
Probing the force field sensitivity of entropy and enthalpy differences in organic polymorphs using classical potentials
论文作者
论文摘要
我们评估了使用准谐波近似相对于实验报道的值，不同经典电位可以预测许多有机固体形态多形态的热力学的有效性。使用可极化的电势变形虫，我们能够预测71 +/- 12％的多晶型物的正确符号。或者，所有点电荷电势都以较高的机会来纠正正确的符号（50％）的焓。我们发现，熵对所有力场的电势的准确性不太敏感，不包括CGENFF，报告了64 +/- 13-75 +/- 11％的系统的熵符号。预测焓和熵差的正确迹象可以帮助表明多晶型物的低温和高温稳定性，不幸的是，在这些预测值中，相对于实验的误差可能在过渡温度下高达1-2.5 kcal/mol。
We evaluate the effectiveness of different classical potentials to predict the thermodynamics of a number of organic solid form polymorphs relative to experimentally reported values using the quasi-harmonic approximation. Using the polarizable potential AMOEBA we are able to predict the correct sign of the enthalpy difference for 71+/-12 % of the polymorphs. Alternatively, all point charge potentials perform on par with random chance of correcting the correct sign (50%) for enthalpy. We find that the entropy is less sensitive to the accuracy of the potential with all force fields, excluding CGenFF, reporting the correct sign of the entropy for 64+/-13 - 75+/-11 % of the systems. Predicting the correct sign of the enthalpy and entropy differences can help indicate the low and high temperature stability of the polymorphs, unfortunately the error relative to experiment in these predicted values can be as large as 1 - 2.5 kcal/mol at the transition temperature.
