A CUDA‐platform‐based parallel implementation of the Rosenbluth molecular generation methods that outperform by a factor of up to 2,000 times an equivalent implementation on single CPU processor. This boost will greatly shorten the simulation time in static Monte Carlo simulation related with Rosenbluth algorithm. With growing popularity and performance of GPU structure, this method can be applied on different platforms and operating system serve a huge benefits in simulation efficiency with the same accuracy compared with CPU calculation. The present patent break the performance bottleneck of existing molecular conformation generating methods, significantly improving the parallel performance, and has broad application prospects in the static Monte Carlo simulation of high resolution.
New and innovative aspects
Significantly improvement of parallel performance as fast as up to 2,000 times. This is the first implementation of Rosenbluth methods on GPUs and such speed improvement have not been achieved previously.
The architecture of the molecule and molecular parameters thereof, including the number of composing subunits, the size and type of subunits, the connectivity of subunits, bond lengths and optionally restrictions on the angles, are further defined by a user.
Preferably, the initialization of the GPU involves a complete initialization executed without any memory pre-consumption.
Main advantages of its use
Applications
Intellectual property status
European Patent Application.
Current development status
Ready to use.
Desired business relationship
Patent licensing and services.
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