From owner-chemistry@ccl.net Wed Jul 29 11:51:01 2015 From: "Jim Kress jimkress35-$-gmail.com" To: CCL Subject: CCL:G: GPU enabled Computational Software Message-Id: <-51547-150729112253-19201-TiJbdoUoZ+PmcExQvaT33g|*|server.ccl.net> X-Original-From: "Jim Kress" Content-language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0337_01D0C9F0.DC012160" Date: Wed, 29 Jul 2015 11:22:30 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [jimkress35##gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_0337_01D0C9F0.DC012160 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable 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? =20 Thanks. =20 Jim ------=_NextPart_000_0337_01D0C9F0.DC012160 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

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

Thanks.

Jim

------=_NextPart_000_0337_01D0C9F0.DC012160-- From owner-chemistry@ccl.net Wed Jul 29 12:25:00 2015 From: "Wendy A Warr wendy(a)warr.com" To: CCL Subject: CCL: ACS Meeting Report Message-Id: <-51548-150729105022-16956-ZGzAr9KFCM6A7pw5+4lSQQ() server.ccl.net> X-Original-From: "Wendy A Warr" Date: Wed, 29 Jul 2015 10:50:21 -0400 Sent to CCL by: "Wendy A Warr" [wendy++warr.com] Chemical Information and Computation 2015, Number One; 249th ACS National Meeting and Exposition; Denver, CO, March 22-26, 2015 We are pleased to announce the publication of our 45th report in this series. It covers a selection of 28 papers, in detail, from the following technical symposia: Ligand-based Drug Discovery Molecular and Structural 2D and 3D Chemical Fingerprinting: Computational Storing, Searching and Comparing Molecular and Chemical Structures Getting to the Best Reaction: Tools for Finding a Needle in a Haystack Research Results: Reproducibility, Reporting, Sharing and Plagiarism Development and Use of Data Format Standards for Computational Chemistry Defining Value in Scholarly Communications: Evolving Ways of Evaluating Impact on Science (one paper on the impact of crystal structures) There is also the usual news section covering people, awards, and 65 organizations. The report is over 220 pages long, in full color. Fifty percent discount to academia and government. Full contents list and order forms at http://www.warr.com. From owner-chemistry@ccl.net Wed Jul 29 14:24:01 2015 From: "Gemechis Dereje gemechsd ~~ yahoo.com" To: CCL Subject: CCL:G: GPU enabled Computational Software Message-Id: <-51549-150729140150-30907-WH5Ot1LEgx23bcA5RJ0LNw a server.ccl.net> X-Original-From: Gemechis Dereje Content-Type: multipart/alternative; boundary="----=_Part_4617888_580336938.1438192710906" Date: Wed, 29 Jul 2015 17:58:30 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Gemechis Dereje [gemechsd _ yahoo.com] ------=_Part_4617888_580336938.1438192710906 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hello Jim,=20 Have you tried Quantum Espresso?It is free under GNU. Here is the link=20 QUANTUMESPRESSO - Gemechis=20 | =C2=A0 | | =C2=A0 | | =C2=A0 | =C2=A0 | =C2=A0 | =C2=A0 | =C2=A0 | | QUANTUMESPRESSO -Quantum ESPRESSO is an integrated suite of Open-Source c= omputer codes for electronic-structure calculations and materials modeling = at the nanoscale. | | | | View on www.quantum-espr... | Preview by Yahoo | | | | =C2=A0 | =C2=A0=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Gemechis D. Degaga Michigan Technological University PhD Candidate Computational Physics=20 1400 Townsend DR--49931Houghton Michigan=20 USATel: +1 906 281 8149 =20 On Wednesday, July 29, 2015 1:54 PM, Jim Kress jimkress35-$-gmail.com = wrote: =20 In searching, I find a somewhat limited = implementation of utilization of GPUs in Quantum Chemistry software.=C2=A0 = Does anyone know what QM/ QC package(s) (excluding Gaussian) have the broad= est implementation of GPU acceleration? =C2=A0Thanks. =C2=A0Jim ------=_Part_4617888_580336938.1438192710906 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Hello Jim,

Have y= ou tried Quantum Espresso?

It is free under GNU. Here is the link

QUANTUMESPRESSO -

Gemechis

=


		=	=		<= /td>
=

View on www.quantum-espr...	Preview by Yahoo

= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Gemechis D. Degaga

Michigan Technological University
PhD C= andidate
Computational Physics

1400 Townsend DR--49931

Houghton Michigan

<= div id=3D"yui_3_16_0_1_1437841985514_1183855" style=3D"color: rgb(0, 0, 0);= font-size: 13px; font-family: Courier New,courier,monaco,monospace,sans-se= rif; background-color: transparent; font-style: normal;">USA

Tel: +1 906 281 8149
=

On Wednesday, July 29, 2015 1:54 PM, Jim Kress jimkress35-$-gmail.c= om <owner-chemistry|*|ccl.net> wrote:

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

Thanks.

Jim

------=_Part_4617888_580336938.1438192710906-- From owner-chemistry@ccl.net Wed Jul 29 14:59:00 2015 From: "Kristopher Keipert kwk%iastate.edu" To: CCL Subject: CCL:G: GPU enabled Computational Software Message-Id: <-51550-150729141729-634-URcHXv9sM5EJYwyJCPyRSw]*[server.ccl.net> X-Original-From: Kristopher Keipert Content-Type: multipart/alternative; boundary=001a113495b220d0ad051c07991b Date: Wed, 29 Jul 2015 13:16:43 -0500 MIME-Version: 1.0 Sent to CCL by: Kristopher Keipert [kwk---iastate.edu] --001a113495b220d0ad051c07991b Content-Type: text/plain; charset=UTF-8 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 > --001a113495b220d0ad051c07991b Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

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 <o= wner-chemistry]-[ccl.net> wrote:

In searching, I find a somewhat limited implementati= on of utilization of GPUs in Quantum Chemistry software.=C2=A0 Does anyone = know what QM/ QC package(s) (excluding Gaussian) have the broadest implemen= tation of GPU acceleration?
= =C2=A0
Thanks.
<= p class=3D"MsoNormal">=C2=A0
Jim

--001a113495b220d0ad051c07991b-- From owner-chemistry@ccl.net Wed Jul 29 17:00:00 2015 From: "John McKelvey jmmckel.*.gmail.com" To: CCL Subject: CCL:G: GPU enabled Computational Software Message-Id: <-51551-150729165909-31908-w/8woSZc9t4otrb+srIBSQ*server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=089e0160b63e60c172051c09dba3 Date: Wed, 29 Jul 2015 15:59:04 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel(a)gmail.com] --089e0160b63e60c172051c09dba3 Content-Type: text/plain; charset=UTF-8 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 --089e0160b63e60c172051c09dba3 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

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 mo= st full featured is Terachem but it is not free.
There is also LIB= CCHEM 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 fi= nd a somewhat limited implementation of utilization of GPUs in Quantum Chem= istry software.=C2=A0 Does anyone know what QM/ QC package(s) (excluding Ga= ussian) have the broadest implementation of GPU acceleration?=
=C2=A0
Thanks.
<= p class=3D"MsoNormal">=C2=A0
Jim

--

John McKelvey
545 Legacy Poin= te Dr

O'Fallon, MO 63376
636-294-5302
jmmckel],[gmail.com

--089e0160b63e60c172051c09dba3-- From owner-chemistry@ccl.net Wed Jul 29 17:34:01 2015 From: "Senthilkumar Kailasam senthil.dk*uleth.ca" To: CCL Subject: CCL: Molbridge: a program for finding molecular interaction/Halogen bonds Message-Id: <-51552-150729155629-12302-GrLzU+N0/v4gWg7BmapThQ###server.ccl.net> X-Original-From: "Senthilkumar Kailasam" Date: Wed, 29 Jul 2015 15:56:21 -0400 Sent to CCL by: "Senthilkumar Kailasam" [senthil.dk===uleth.ca] Dear CCL Members, I would like to bring to your notice the following program. =========================MOLBRIDGE=================================== MolBridge is a program to automate the analysis of potential - hydrogen bonds - weak interactions like halogen bonds - other non-canonical interactions in a small molecule/biomolecular structures. MolBridge identifies potential interactions based on geometrical criteria and can be used to analyze active site interactions, structure based drug design and molecular dynamics simulations. The program is available as standalone and as a web server URL: http://nucleix.mbu.iisc.ernet.in/molbridge/index.php Reference: MolBridge: A program for identifying non-bonded interactions in small molecules and biomolecular structures, P.Kumar, S.Kailasam, S.Chakraborty and M.Bansal (2014) J Appl Crystallogr, 47,5 doi:10.1107/S160057671401468X If you need the article please write to me I can send you a PDF copy. Thank You, Best, Senthil