Posted by: shrikantmantri | October 26, 2009

Efficient nonbonded interactions for molecular dynamics on a graphics processing unit.

Efficient nonbonded interactions for molecular dynamics on a graphics processing unit.

Publication Date: 2009 Oct 21 PMID: 19847780
Authors: Eastman, P. – Pande, V. S.
Journal: J Comput Chem

We describe an algorithm for computing nonbonded interactions with cutoffs on a graphics processing unit. We have incorporated it into OpenMM, a library for performing molecular simulations on high-performance computer architectures. We benchmark it on a variety of systems including boxes of water molecules, proteins in explicit solvent, a lipid bilayer, and proteins with implicit solvent. The results demonstrate that its performance scales linearly with the number of atoms over a wide range of system sizes, while being significantly faster than other published algorithms. (c) 2009 Wiley Periodicals, Inc. J Comput Chem, 2010.

Posted via email from Sharing significant bytes —(Shrikant Mantri)

Advertisements

Leave a Reply

Fill in your details below or click an icon to log in:

WordPress.com Logo

You are commenting using your WordPress.com account. Log Out / Change )

Twitter picture

You are commenting using your Twitter account. Log Out / Change )

Facebook photo

You are commenting using your Facebook account. Log Out / Change )

Google+ photo

You are commenting using your Google+ account. Log Out / Change )

Connecting to %s

Categories

%d bloggers like this: