In molecular dynamics or Monte Carlo simulations, the interactions between the particles (atoms) in the system are described by a so-called force field. The empirical functional form of classical fixed-charge force fields dates back to 1969 and remains essentially unchanged. In a fixed-charge force field, the polarization is not modeled explicitly, i.e. the effective partial charges do not change depending on conformation and environment. This simplification allows, however, a dramatic reduction in computational cost compared to polarizable force fields and in particular quantum-chemical modeling. The past decades have shown that simulations employing carefully parametrized fixed-charge force fields can provide useful insights into biological and chemical questions. This overview focuses on the four major force-field families, i.e. AMBER, CHARMM, GROMOS, and OPLS, which are based on the same classical functional form and are continuously improved to the present day. The overview is aimed at readers entering the field of (bio)molecular simulations. More experienced users may find the comparison and historical development of the force-field families interesting.

中文翻译：

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凝聚相中分子动力学模拟的固定电荷原子力场：概述

在分子动力学或蒙特卡洛模拟中，系统中粒子（原子）之间的相互作用由所谓的力场描述。经典固定电荷力场的经验功能形式可以追溯到1969年，并且基本上保持不变。在固定电荷力场中，极化没有明确建模，即有效局部电荷不会根据构象和环境而变化。但是，与极化力场相比，特别是与量子化学建模相比，这种简化可以大大降低计算成本。过去的几十年表明，采用精心设计的固定电荷力场进行的仿真可以提供有关生物学和化学问题的有用见解。本概述重点介绍了四个主要的力场系列，即AMBER，CHARMM，GROMOS和OPLS基于相同的经典功能形式，并且一直持续改进到今天。本概述针对进入（生物）分子模拟领域的读者。更有经验的用户可能会发现力场家族的比较和历史发展很有趣。