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Abstract：
Force Field X (FFX) is an open-source software package for atomic resolution modeling of genetic variants and organic crystals that leverages advanced potential energy functions and experimental data. FFX currently consists of nine modular packages with novel algorithms that include global optimization via a many-body expansion, acid-base chemistry using polarizable constant-pH molecular dynamics, estimation of free energy differences, generalized Kirkwood implicit solvent models, and many more. Applications of FFX focus on the use and development of a crystal structure prediction pipeline, biomolecular structure refinement against experimental datasets, and estimation of the thermodynamic effects of genetic variants on both proteins and nucleic acids. The use of Parallel Java and OpenMM combines to offer shared memory, message passing, and graphics processing unit parallelization for high performance simulations. Overall, the FFX platform serves as a computational microscope to study systems ranging from organic crystals to solvated biomolecular systems.
摘要：
力场X（FFX）是一个开源软件包，用于遗传变异和有机晶体的原子分辨率建模，利用先进的势能函数和实验数据。FFX目前由九个模块化软件包组成，这些软件包具有新颖的算法，包括通过多体扩展进行全局优化，使用可极化恒定pH分子动力学的酸碱化学，自由能差的估计，广义柯克伍德隐式溶剂模型，还有更多。FFX的应用重点是晶体结构预测管道的使用和开发，针对实验数据集的生物分子结构改进，以及估计遗传变异对蛋白质和核酸的热力学影响。并行Java和OpenMM的使用结合提供共享内存，消息传递,和图形处理单元并行化，以实现高性能仿真。总的来说,FFX平台用作计算显微镜，研究从有机晶体到溶剂化生物分子系统的系统。
