MFsim is an open Java all-in-one rich-client computing environment for mesoscopic simulation with Jdpd as its default simulation kernel for Molecular Fragment (Dissipative Particle) Dynamics. The new environment comprises the complete preparation-simulation–evaluation triad of a mesoscopic simulation task and especially enables biomolecular simulation tasks with peptides and proteins. Productive highlights are a SPICES molecular structure editor, a PDB-to-SPICES parser for particle-based peptide/protein representations, a support of polymer definitions, a compartment editor for complex simulation box start configurations, interactive and flexible simulation box views including analytics, simulation movie generation or animated diagrams. As an open project, MFsim allows for customized extensions for different fields of research.

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MFsim-用于介观模拟的开放式Java多合一富客户端模拟环境

MFsim是一个开放的Java多合一富客户机计算环境，用于介观模拟，其中Jdpd是其默认的分子碎片（耗散粒子）动力学模拟内核。新的环境包括介观模拟任务的完整的准备-模拟-评估三元组，并且尤其使得能够使用肽和蛋白质进行生物分子模拟任务。富有成效的亮点包括SPICES分子结构编辑器，用于基于粒子的肽/蛋白质表示的PDB-to-SPICES解析器，对聚合物定义的支持，用于复杂模拟箱开始配置的隔间编辑器，交互式和灵活的模拟箱视图，包括分析，模拟电影生成或动画图。作为一个开放项目，MFsim允许针对不同研究领域进行自定义扩展。