Laboratory of Physical Chemistry , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland.
J Chem Inf Model. 2018 Mar 26;58(3):565-578. doi: 10.1021/acs.jcim.8b00042. Epub 2018 Mar 13.
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.
在分子动力学或蒙特卡罗模拟中，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函数形式可以追溯到 1969 年，至今基本没有变化。在固定电荷力场中，极化没有被明确建模，即有效部分电荷不会根据构象和环境而改变。这种简化与极化力场，特别是量子化学建模相比，可以显著降低计算成本。过去几十年的研究表明，使用经过精心参数化的固定电荷力场进行的模拟可以为生物学和化学问题提供有用的见解。这篇综述主要关注四大力场家族，即 AMBER、CHARMM、GROMOS 和 OPLS，它们基于相同的经典函数形式，并不断进行改进。综述面向进入（生物）分子模拟领域的读者。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。
