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Release of the AGBNP1 OpenMM Plugin for GPUs

posted Oct 27, 2017, 11:37 AM by Emilio Gallicchio   [ updated Oct 27, 2017, 11:46 AM ]
The AGBNP (Analytic Generalized Born plus Non-Polar) implicit solvent model is our main solvation force field for alchemical binding free energy calculations. Following the development of the GaussVol algorithm for GPUs, we have just completed the implementation of the AGBNP model version 1 on GPUs as part of the OpenMM library. As we reported earlier, the GPU code is up to 100 times faster than our best CPU implementation. While lacking some of the advanced features of AGBNP2 (solvent-excluded volume representation and hydration sites), this milestone moves us closer to a full port of our alchemical binding free energy software stack to GPU devices. The GPU port of AGBNP2 is underway. 

Support from the National Science Foundation is gratefully acknowledged