From owner-chemistry@ccl.net Wed Mar 31 09:00:00 2010 From: "andras.borosy-.-givaudan.com" To: CCL Subject: CCL: Announce: Several MD / QC codes available for GPUs Message-Id: <-41557-100331055810-3368-6KbbKG065RsW1lMxhy2UxQ_._server.ccl.net> X-Original-From: andras.borosy:-:givaudan.com Content-Type: multipart/alternative; boundary="=_alternative 0033AF3BC12576F7_=" Date: Wed, 31 Mar 2010 11:24:32 +0200 MIME-Version: 1.0 Sent to CCL by: andras.borosy ~ givaudan.com This is a multipart message in MIME format. --=_alternative 0033AF3BC12576F7_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Dear Sumit, Is there a QC application available at this hardware which is able to=20 generate COSMO-files? http://www.cosmologic.de/index.php?cosId=3D1700&crId=3D1 Best wishes, Dr. Andr=E1s P=E9ter Borosy Scientific Modelling Expert Fragrance Research Givaudan Schweiz AG - Ueberlandstrasse 138 - CH-8600 - D=FCbendorf -= =20 Switzerland T:+41-44-824 2164 - F:+41-44-8242926 - http://www.givaudan.com "Sumit Gupta sugupta^-^nvidia.com" =20 Sent by: owner-chemistry+andras.borosy=3D=3Dgivaudan.com###ccl.net 30.03.2010 19:57 Please respond to "CCL Subscribers" To "Borosy, Andras " cc Subject CCL: Announce: Several MD / QC codes available for GPUs Sent to CCL by: "Sumit Gupta" [sugupta/a\nvidia.com] Dear CCL community, We are happy to announce that several molecular dynamics and quantum=20 chemistry software are now available on GPUs. These are listed at: http://www.nvidia.com/object/tesla=5Fbio=5Fworkbench.html The software includes AMBER, ABINIT (based on BigDFT), ACEMD, GROMACS,=20 GROMOS,=20 HOOMD, LAMMPS, NAMD, TeraChem, VMD. For docking, the HEX protein-protein = docking software is available too. Some of these like ABINIT, GROMOS, and HEX are still not linked from the=20 link=20 above but can be found at: ABINIT http://www.abinit.org/ uses BigDFT=20 http://inac.cea.fr/L=5FSim/BigDFT/ GROMOS http://code.google.com/p/gpugromos/ HEX http://www.loria.fr/~ritchied/hex/ Please feel free to contact me if you have questions. Regards Sumit sumitg AT nvidia com -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessagehttp://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage Subscribe/Unsubscribe:=20 http://www.ccl.net/chemistry/sub=5Funsub.shtmlJob: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt--=_alternative 0033AF3BC12576F7_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
Dear Sumit,

Is there a QC application available at this hardware which is able to generate COSMO-files?

http://www.cosmologic.de/index.php?c= osId=3D1700&crId=3D1

Best wishes,

Dr. Andr=E1s P=E9ter Borosy
Scientific Modelling Expert

Fragrance Research
Givaudan Schweiz AG  -  Ueberlandstrasse 138  -  CH-8600  -  D=FCbendorf  -  Switzerland
T:+41-44-824 2164  -  F:+41-44-8242926    -  http:= //www.givaudan.com



"Sumit Gupta sug= upta^-^nvidia.com" <owner-chemistry###ccl.net>
Sent by: owner-chemistry+andras.boro= sy=3D=3Dgivaudan.com###ccl.net

30.03.2010 19:57
Please respond to
"CCL Subscribers" <chemistry###ccl.net>
To
"Borosy, Andras " <andras.borosy###givaudan.com>
cc
Subject
CCL: Announce: Several MD / QC codes available for GPUs






Sent to CCL by: "Sumit  Gupta" [sugupta/a\nvidia.com]
Dear CCL community,

We are happy to announce that several molecular dynamics and quantum chemis= try software are now available on GPUs.   These are listed at:
http://www.nvidia.com/object/tesla=5Fbio=5Fworkbench.html

The software includes AMBER, ABINIT (based on BigDFT), ACEMD, GROMACS, GROMOS,
HOOMD, LAMMPS, NAMD, TeraChem, VMD.   For docking, the HEX protein-pro= tein
docking software is available too.

Some of these like ABINIT, GROMOS, and HEX are still not linked from the link
above but can be found at:
ABINIT http://www.abinit.org/  uses BigDFT http://inac.cea.fr/L=5FSim/= BigDFT/
GROMOS http://code.google.com/p/gpugromos/
HEX http://www.loria.fr/~ritchied/hex/

Please feel free to contact me if you have questions.

Regards
Sumit
sumitg AT nvidia com



-=3D This is automatically added to each message by the mailing script =3D-=      http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage
     http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage
     http://www.ccl.net/chemistry/sub=5Funsub.shtml
     http://www.ccl.net/spammers.txt
--=_alternative 0033AF3BC12576F7_=--