LCPO SASA Calculation on the GPU

From: Aron Broom (
Date: Wed Aug 01 2012 - 22:44:09 CDT

I'm just wondering if there are any plans to move the solvent accessible
surface area calculation to the GPU. At the moment, adding that term the
implicit solvent seems to reduce speed when using a single GPU to slightly
less than half. I'm not sure how that would look if it was done on the GPU
also, nor do I have a sense for how many people are using that function. I
know a lot of people use implicit solvent with AMBER at any rate, so was


Aron Broom M.Sc
PhD Student
Department of Chemistry
University of Waterloo

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