CCL:G: GPU enabled Computational Software

[Jiabo Li <jiaboli/a\yahoo.com>]

Thanks to Mark for a comprehensive list of GPU accelerated computational chemistry programs. 

To complete this list, I would like to a relative newer one:

gWEGA: GPU-accelerated WEGA for molecular superposition and shape comparison, J. Comp. Chem. 35(2014)1122.

WEGA stands for Weighted Gaussian Algorithm for efficient and accurate molecular shape comparison.

On Tuesday, August 11, 2015 1:53 PM, MARK mark94025/./comcast.net <owner-chemistry-$-ccl.net> wrote:

After further mature reflection, I thought I'd send the actual list of GPU-accelerated MD, QC, docking and viz progrems.  See below:

GPU-accelerated quantum chemistry codes are:

 

Abinit

ACES III

ADF

BigDFT

CP2K

GAMESS

GAMESS-UK

Gaussian (in development via OpenACC)

GPAW

LATTE

MOLCAS

MOPAC2013

NWChem

OCTOPUS

Q-CHEM

Quantum Espresso/PWscf

QUICK

TeraChem

VASP

 

GPU-accelerated MD programs are:

 

ACEMD

AMBER (PMEMD)

CHARMM

DESMOND

ESPPesSo

Folding%Home

GPUgrid.net

GROMACS

HALMD

HOOMD-Blue

LAMMPS

NAMD

OpenMM

 

Molecular Visualization and Docking programs are:

 

AMIRA

BINDSURF

BUDE

Core Hopping

FastROCS

Interactive Molecule Visualizer

Molegro Virtual Docker

PIPER Protein Docking

PyMol

VEGA ZZ

VMD

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From: "MARK" <mark94025%comcast.net>
To: "CCL Subscribers" <chemistry%ccl.net>
Sent: Wednesday, July 29, 2015 4:00:14 PM
Subject: Re: CCL:G: GPU enabled Computational Software

See this link on the NVIDIA website for GPU-accelerated applications: http://www.nvidia.com/object/gpu-applications.html 

Search by molecular dynamics, quantum chemistry, bioinformatics or visualization and docking

Mark Berger

Senior Alliance Manager, Life & Material Sciences

NVIDIA Corporation

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From: "John McKelvey jmmckel.%.gmail.com" <owner-chemistry%ccl.net>
To: "Mark Berger " <mark94025%comcast.net>
Sent: Wednesday, July 29, 2015 1:59:04 PM
Subject: CCL:G: GPU enabled Computational Software

There is also MOPAC 2012, I believe....

John McKelvey

On Wed, Jul 29, 2015 at 1:16 PM, Kristopher Keipert kwk%iastate.edu <owner-chemistry[*]ccl.net> wrote:

The most full featured is Terachem but it is not free.

There is also LIBCCHEM for GAMESS-US.

On Wed, Jul 29, 2015 at 10:22 AM, Jim Kress jimkress35-$-gmail.com <owner-chemistry-,-ccl.net> wrote:

In searching, I find a somewhat limited implementation of utilization of GPUs in Quantum Chemistry software.  Does anyone know what QM/ QC package(s) (excluding Gaussian) have the broadest implementation of GPU acceleration?

 

Thanks.

 

Jim

--

John McKelvey
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