From owner-chemistry@ccl.net Tue Aug 11 14:04:01 2015 From: "MARK mark94025/./comcast.net" To: CCL Subject: CCL:G: GPU enabled Computational Software Message-Id: <-51572-150811135356-710-uohzEWuFj72l/wF/S18Cjw]|[server.ccl.net> X-Original-From: MARK Content-Type: multipart/alternative; boundary="----=_Part_2678978_1781765882.1439315629897" Date: Tue, 11 Aug 2015 17:53:49 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: MARK [mark94025|comcast.net] ------=_Part_2678978_1781765882.1439315629897 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 7bit 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 ----- Original Message ----- > From: "MARK" To: "CCL Subscribers" 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 ----- Original Message ----- > From: "John McKelvey jmmckel.[#].gmail.com" To: "Mark Berger " 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 545 Legacy Pointe Dr O'Fallon, MO 63376 636-294-5302 jmmckel[*]gmail.com ------=_Part_2678978_1781765882.1439315629897 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
After further mature reflection, I tho= ught I'd send the actual list of GPU-accelerated MD, QC, docking and viz pr= ogrems.  See below:

GPU-accelerated quantum chemistry codes are:

 

Abinit

ACES III

ADF

BigDFT

= GAMESS

GAMESS-UK=

Gaussian (in develo= pment via OpenACC)

GPAW

LATTE<= /span>

MOLCAS

MOPAC2013

NWChem

OCTOPUS

Q-CHEM

Quantum Espresso/PWscf

QUICK

TeraChem

VASP

 

GPU-accelerated MD programs are:

 

ACEMD

AMBER (PMEMD)

CHARMM

ESPPe= sSo

Folding[#]Hom= e

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


=
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:&= nbsp;http://www.nvidia.com/object/gpu-applications.html 

Search by molecular dynamics, quantum chemistry, bioinform= atics or visualization and docking

Mark Berger
Senior Alliance Manager, Life & Material Sciences
NVID= IA Corporation

From: "John McKelvey jm= mckel.[#].gmail.com" <owner-chemistry[#]ccl.net>
To: "Mark Berg= er " <mark94025[#]comcast.net>
Sent: Wednesday, July = 29, 2015 1:59:04 PM
Subject: CCL:G: GPU enabled Computational Sof= tware

There is also MOPAC 2012, I b= elieve....

John McKelvey

On Wed, Jul 29, 2015 at 1:16 PM, K= ristopher Keipert kwk%iastate.edu <owner-chemistry[*]ccl.net>= wrote:
The most full featured is Terachem but it is not free.
There is a= lso LIBCCHEM for GAMESS-US.

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

In se= arching, 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?<= span style=3D"text-decoration: underline;" data-mce-style=3D"text-decoratio= n: underline;">

 

= Thanks.

 

Jim<= /p>


=


--


= ------=_Part_2678978_1781765882.1439315629897-- From owner-chemistry@ccl.net Tue Aug 11 18:47:01 2015 From: "MARK mark94025() comcast.net" To: CCL Subject: CCL:G: GPU enabled Computational Software Message-Id: <-51573-150811183724-11817-hhg/LpP1uYezM/GSZ91fcg!A!server.ccl.net> X-Original-From: MARK Content-Type: multipart/alternative; boundary="----=_Part_2945878_2032382738.1439332638648" Date: Tue, 11 Aug 2015 22:37:18 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: MARK [mark94025,comcast.net] ------=_Part_2945878_2032382738.1439332638648 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 7bit I forgot a recent QC addition via OpenACC; LS-DALTON ----- Original Message ----- > From: "MARK mark94025/./comcast.net" To: "Mark Berger " Sent: Tuesday, August 11, 2015 10:53:49 AM Subject: CCL:G: GPU enabled Computational Software 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 ----- Original Message ----- > From: "MARK" To: "CCL Subscribers" 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 ----- Original Message ----- > From: "John McKelvey jmmckel.%.gmail.com" To: "Mark Berger " 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 545 Legacy Pointe Dr O'Fallon, MO 63376 636-294-5302 jmmckel[*]gmail.com ------=_Part_2945878_2032382738.1439332638648 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
I forgot a recent QC addition via Open= ACC; LS-DALTON

From: "MARK mark94025/.= /comcast.net" <owner-chemistry,ccl.net>
To: "Mark Berger -i= d#3a8-" <mark94025,comcast.net>
Sent: Tuesday, August 11, 2= 015 10:53:49 AM
Subject: CCL:G: GPU enabled Computational Softwar= e

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

GPU-accelerated quantum chemistry codes are:

 

Abinit

ACES III

ADF

BigDFT

CP= 2K

GAMESS

GAMESS-UK

Gaussian (in development= via OpenACC)

G= PAW

LATTE

MOLCAS

MOPAC2013

NWChem

OCTOPUS

Q-CHEM

Quantum Espresso/PWscf

QUICK

TeraChem

VASP

 

GPU-accelerated MD programs are:

 

ACEMD

AMBER (PMEMD)

CHARMM

DES= MOND

ESPPesSo

Folding%Home

GPUgrid.net=

GROMACS

<= p style=3D"margin: 0px;" data-mce-style=3D"margin: 0px;">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


=
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:&= nbsp;http://www.nvidia.com/object/gpu-applications.html 

Search by molecular dynamics, quantum chemistry, bioinform= atics or visualization and docking

Mark Berger
Senior Alliance Manager, Life & Material Sciences
NVID= IA Corporation

From: "John McKelvey jm= mckel.%.gmail.com" <owner-chemistry%ccl.net>
To: "Mark Berg= er " <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, Kristophe= r Keipert kwk%iastate.edu <owner-chemistry[*]ccl.net> wrote:<= br>
The mos= t full featured is Terachem but it is not free.
There is also LIBC= CHEM for GAMESS-US.

On Wed, Jul 29, 2015 at= 10:22 AM, Jim Kress jimkress35-$-gmail.com &l= t;owner-chemistry-,-ccl.net><= /span> 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) (excludi= ng Gaussian) have the broadest implementation of GPU acceleration?

 

Thanks.

 

Jim

=




--
John McKelvey
545 Legacy Pointe Dr
O'Fallon, MO 63376
636= -294-5302
jmmckel[*]gmail.com
=



------=_Part_2945878_2032382738.1439332638648-- From owner-chemistry@ccl.net Tue Aug 11 21:33:00 2015 From: "John Keller jwkeller .. alaska.edu" To: CCL Subject: CCL:G: GPU enabled Computational Software Message-Id: <-51574-150811202026-29046-ZcdsQ4KBQdws4tc6NHn4Ng*server.ccl.net> X-Original-From: John Keller Content-Type: multipart/alternative; boundary=089e0158be880e711d051d122fc4 Date: Tue, 11 Aug 2015 16:20:19 -0800 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller(~)alaska.edu] --089e0158be880e711d051d122fc4 Content-Type: text/plain; charset=UTF-8 Thanks Mark. What is MOPAC2013? I see only MOPAC2012 on the MOPAC website. John Keller On Tue, Aug 11, 2015 at 2:37 PM, MARK mark94025() comcast.net < owner-chemistry(!)ccl.net> wrote: > I forgot a recent QC addition via OpenACC; LS-DALTON > > ------------------------------ > *From: *"MARK mark94025/./comcast.net" > *To: *"Mark Berger " > *Sent: *Tuesday, August 11, 2015 10:53:49 AM > > *Subject: *CCL:G: GPU enabled Computational Software > > 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 > > ------------------------------ > *From: *"MARK" > *To: *"CCL Subscribers" > *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 > > ------------------------------ > *From: *"John McKelvey jmmckel.%.gmail.com" > *To: *"Mark Berger " > *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 > 545 Legacy Pointe Dr > O'Fallon, MO 63376 > 636-294-5302 > jmmckel[*]gmail.com > > > > --089e0158be880e711d051d122fc4 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Thanks Mark. What is MOPAC2013? I see only MOPAC2012 = on the MOPAC website.
John Keller


On Tue, Aug 11, 2015 a= t 2:37 PM, MARK mark94025() comcast.net = <owner-chemistry(!)ccl.net> wrote:
I forgot a recent QC addition via OpenACC; LS-DALTON
<= br>
From: "MARK mark94025/./comcast.net" <owner-chemistry*ccl.net>
To: "Mark Berger -id= #3a8-" <mark94025*= comcast.net>
Sent: Tuesday, August 11, 2015 10:53:49 AM

Subject: CCL:G: GPU enabled Computational So= ftware

After further mature reflection, I thought I'd send th= e actual list of GPU-accelerated MD, QC, docking and viz progrems.=C2=A0 Se= e below:

GPU-accelerated quantum chemistry codes are:

=

=C2=A0

Abinit

ACES III

ADF

BigDFT

CP2K

<= span style=3D"color:#1f497d">GAMESS

GAMESS-UK

Gaussian (in development via OpenACC)

GPAW

LATTE

MOLCAS

MOPAC2013

NWChem

OCTOPUS

<= span style=3D"color:#1f497d">Q-CHEM

Quantum Espresso/PWscf

QUICK

TeraChem

= VASP

=C2=A0=

GPU-accelerate= d MD programs are:

=C2=A0

ACEMD

AMBER (PMEMD)

CHARMM

DESMOND

E= SPPesSo

Fol= ding%Home

G= PUgrid.net

= GROMACS

HAL= MD

HOOMD-Bl= ue

LAMMPS

NAMD<= /p>

OpenMM

<= p style=3D"margin:0px">=C2=A0

Molecular Visualization= and Docking programs are:

=C2=A0

AMIRA

BINDSURF

BUDE

Core Hopping

FastROCS

Interactive Molecule Visualizer

Molegro Virtual Docker

PIPER Protein Docking

PyMol

VEGA ZZ

VMD


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

See this link on the NVI= DIA website for GPU-accelerated applications:=C2=A0http://www.nvidia.= com/object/gpu-applications.html=C2=A0

Search = by molecular dynamics, quantum chemistry, bioinformatics or visualization a= nd docking

Mark Berger
Senior Alliance M= anager, Life & Material Sciences
NVIDIA Corporation

From: "John McKelvey jmmckel.%.gmail.com" <owner-chemistry%ccl.net>
To: "Mark Berger= " <mark94025%comc= ast.net>
Sent: Wednesday, July 29, 2015 1:59:04 PM
S= ubject: 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 fr= ee.
There is also LIBCCHEM for GAMESS-US.

On Wed, Jul 29, 2015 a= t 10:22 AM, Jim Kress jimkress35-$-gmail.com <owner-chemistry-,-ccl.net> wro= te:

In searching, I find a somewhat limited implement= ation of utilization of GPUs in Quantum Chemistry software.=C2=A0 Does anyo= ne know what QM/ QC package(s) (excluding Gaussian) have the broadest imple= mentation of GPU acceleration?

=C2=A0

Thanks.

=C2=A0

Jim

<= /div>



-- =
John McKelvey
545 Legacy Pointe Dr
<= div>O'Fallon, MO 63376
636-294-5302
jmmckel[*]gmail.com
<= /div>




--089e0158be880e711d051d122fc4-- From owner-chemistry@ccl.net Tue Aug 11 22:08:00 2015 From: "Jiabo Li jiaboli,+,yahoo.com" To: CCL Subject: CCL:G: GPU enabled Computational Software Message-Id: <-51575-150811211823-3952-O64rvfYEsA6Vqd+Asfe9iw[#]server.ccl.net> X-Original-From: Jiabo Li Content-Type: multipart/alternative; boundary="----=_Part_3250586_1899050327.1439342092736" Date: Wed, 12 Aug 2015 01:14:52 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Jiabo Li [jiaboli#yahoo.com] ------=_Part_3250586_1899050327.1439342092736 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Thanks to Mark for a comprehensive list of GPU accelerated computational ch= emistry programs.=C2=A0To complete this list, I would like to a relative ne= wer one: gWEGA: GPU-accelerated WEGA for molecular superposition and shape compariso= n, J. Comp. Chem. 35(2014)1122.=20 WEGA stands for Weighted Gaussian Algorithm for efficient and accurate mole= cular shape comparison. =20 On Tuesday, August 11, 2015 1:53 PM, MARK mark94025/./comcast.net wrote: =20 After further mature reflection, I thought I'd send the actual list of GPU= -accelerated MD, QC, docking and viz progrems. =C2=A0See below: GPU-accelerated quantum chemistry codes are:=C2=A0AbinitACES IIIADFBigDFTCP= 2KGAMESSGAMESS-UKGaussian (in development via OpenACC)GPAWLATTEMOLCASMOPAC2= 013NWChemOCTOPUSQ-CHEMQuantum Espresso/PWscfQUICKTeraChemVASP=C2=A0GPU-acce= lerated MD programs are:=C2=A0ACEMDAMBER (PMEMD)CHARMMDESMONDESPPesSoFoldin= g%HomeGPUgrid.netGROMACSHALMDHOOMD-BlueLAMMPSNAMDOpenMM=C2=A0Molecular Visu= alization and Docking programs are:=C2=A0AMIRA BINDSURFBUDECore HoppingFast= ROCSInteractive Molecule VisualizerMolegro Virtual DockerPIPER Protein Dock= ingPyMolVEGA ZZVMD > From: "MARK" To: "CCL Subscribers" 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:=C2=A0= http://www.nvidia.com/object/gpu-applications.html=C2=A0 Search by molecular dynamics, quantum chemistry, bioinformatics or visualiz= ation and docking Mark BergerSenior Alliance Manager, Life & Material SciencesNVIDIA Corporat= ion > From: "John McKelvey jmmckel.%.gmail.com" To: "Mark Berger " 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 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 wrote: In searching, I find a somewhat limited implementation of utilization of GP= Us in Quantum Chemistry software.=C2=A0 Does anyone know what QM/ QC packag= e(s) (excluding Gaussian) have the broadest implementation of GPU accelerat= ion?=C2=A0Thanks.=C2=A0Jim --=20 John McKelvey 545 Legacy Pointe DrO'Fallon, MO 63376 636-294-5302 jmmckel[*]gmail.com ------=_Part_3250586_1899050327.1439342092736 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Thanks to Mark for a comprehensive list of GPU accelerated co= mputational chemistry programs. 
To complete this li= st, I would like to a relative newer one:
=
gWEGA: GPU-accelerated WEGA for molecular superpo= sition and shape comparison, J. Comp. Chem. 35(2014)1122.
WEGA stands for Weighted Gaussian Alg= orithm for efficient and accurate molecular shape comparison.

<= div class=3D"yiv9392589583qtdSeparateBR" id=3D"yui_3_16_0_1_1439341870422_5= 285" style=3D"color: rgb(0, 0, 0); font-family: lucida console, sans-serif;= font-size: 13px; background-color: rgb(255, 255, 255);">

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


<= div id=3D"yiv9392589583">
After further mature reflection, I thought= I'd send the actual list of GPU-accelerated MD, QC, docking and viz progre= ms.  See below:

GPU-accelerated q= uantum chemistry codes are:
 
Abinit
ACES III
ADF
BigDFT
CP2K
GAMESS
GAMESS-UK
Gaussian= (in development via OpenACC)
GPAW
LATTE
MOLCAS
MOP= AC2013
NWChem
OCTOPUS
<= span style=3D"color: rgb(31, 73, 125);">Q-CHEM
Quantum Espresso/PWscf=
QUICK
TeraChem
VASP
 
GPU-accelerated MD programs are:
 
=
ACEMD<= /span>
AMBER (PMEMD)
CHARMM
DESMOND
ESPPesSo
<= div style=3D"margin: 0px;">Folding= %Home
GPUgrid.net
GROMACS
HALMD
HOOMD-Blue
LA= MMPS
NAMD
OpenMM
 
Molecular Visualization = and Docking programs are:
 
AMIRA
BINDSURF
Core Hopping
FastROCS
Interactive Molecule Visuali= zer
Molegro Virtual Docker
PIPER Protein Docking
PyMol
VEGA ZZ
VMD

From: "MARK" <mark94025%comcas= t.net>
To: "CCL Subscribers" <chemistry%ccl.= net>
Sent: Wednesday, July 29, 2015 4:00:14 PM<= br clear=3D"none">Subject: Re: CCL:G: GPU enabled Computational Soft= ware

See this link on th= e NVIDIA website for GPU-accelerated applications: http://www.nvidia.com/object/gpu-applications.html&n= bsp;

Search by molecular dynamics, = quantum chemistry, bioinformatics or visualization and docking
Mark Berger
Senior Alliance Manager, = Life & Material Sciences
NVIDIA Corporation

From: "Joh= n 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
<= div>
There is also MOPAC 2012= , I believe....

John = McKelvey
On Wed, Jul 29, 20= 15 at 1:16 PM, Kristopher Keipert kwk%iastate.edu <o= wner-chemistry[*]ccl.net> wrote:
The most full feature= d is Terachem but it is not free.
There is also LIB= CCHEM for GAMESS-US.

On Wed, Jul 29,= 2015 at 10:22 AM, Jim Kress jimkress35-$-gmail.com <o= wner-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 pac= kage(s) (excluding Gaussian) have the broadest implementation of GPU accele= ration?
 
Thanks.=
 <= /span>
Jim




--
John McKelvey
545 Legacy Pointe Dr
O'Fal= lon, MO 63376
636-294-5302
jmmckel[*]gmail.com




------=_Part_3250586_1899050327.1439342092736--