[交流] 【求助】请问如何利用MS计算水溶液中两种分子之间的作用力，分析分子间距离。 已有7人参与

5楼: Originally posted by mountwar at 2010-12-06 16:17:36
你看这种方法可以吗，用amorhpous cell构建（construction），然后进行MD模拟（discover，forcite都可），最后通过分析RDF讨论分子间作用力。...

DPD
Dissipative Particle Dynamics (DPD) is a mesoscale simulation program. It provides a dynamics algorithm with hydrodynamics for studying coarse-grained systems over long length and time scales. It also enables you to perform analyses on the results of such dynamics simulations.

DPD is quite general in applicability. The effective pair potentials are both short range and soft, allowing long dynamics time steps to be used. Since the DPD equation of state does not include cubic density terms, the potential does not produce a van der Waals loop in the pressure. As a result, liquid and vapor phases cannot coexist and only a single, fluid phase is obtained. The softness of the potential precludes crystalline phases. Walls can be included to study preferential adsorption and the system may be sheared to observe morphological changes.