Jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamics

Karina van den Broek, Hubert Kuhn, Achim Zielesny
2018 Journal of Cheminformatics  
Jdpd is an open Java simulation kernel for Molecular Fragment Dissipative Particle Dynamics with parallelizable force calculation, efficient caching options and fast property calculations. It is characterized by an interface and factorypattern driven design for simple code changes and may help to avoid problems of polyglot programming. Detailed input/output communication, parallelization and process control as well as internal logging capabilities for debugging purposes are supported. The new
more » ... rnel may be utilized in different simulation environments ranging from flexible scripting solutions up to fully integrated "all-in-one" simulation systems.
doi:10.1186/s13321-018-0278-7 pmid:29785513 pmcid:PMC5962482 fatcat:h7h6chnc6rhhdk4ynafoltmgcu