From owner-chemistry@ccl.net Wed Mar 31 18:00:01 2010 From: "Sumit Gupta sugupta]~[nvidia.com" To: CCL Subject: CCL: Announce: Several MD / QC codes available for GPUs Message-Id: <-41565-100331154511-13009-qjY9DWTj4Oo28uXrBihlZg:+:server.ccl.net> X-Original-From: Sumit Gupta Content-Language: en-US Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 31 Mar 2010 12:44:58 -0700 MIME-Version: 1.0 Sent to CCL by: Sumit Gupta [sugupta:nvidia.com] There is an early partial port of AutoDock: http://sourceforge.net/projects/gpuautodock/ There is one more effort to port AutoDock from HCL Infosystems (they are looking for customers interested in this port). Earlier work on AutoDock has shown a healthy speedup http://www.siliconinformatics.com/products.html But this company is no longer marketing AutoDock. There are also efforts to port Dock as well (again looking for potential users). A Japanese group (Akiyama et al) out of Tokyo Tech has ported=20 MegaDock protein-to-protein docking to CUDA. http://research.microsoft.com/en-us/events/ersymposium2009/accelerated_cl= usters_proteomics_2.pdf Sumit ---- Sumit Gupta Sr. Manager - Tesla GPU HPC Group NVIDIA -----Original Message----- > From: owner-chemistry+sugupta=3D=3Dnvidia.com]![ccl.net [mailto:owner-chemi= stry+sugupta=3D=3Dnvidia.com]![ccl.net] On Behalf Of Carlos F. Lagos cflago= s-,-uc.cl Sent: Wednesday, March 31, 2010 08:55 To: Sumit Gupta Subject: CCL: Announce: Several MD / QC codes available for GPUs Sent to CCL by: "Carlos F. Lagos" [cflagos#,#uc.cl] Is Autodock also available as free code?=20 -----Mensaje original----- De: owner-chemistry+carlos=3D=3Dcbuc.cl_._ccl.net [mailto:owner-chemistry+carlos=3D=3Dcbuc.cl_._ccl.net] En nombre de Vince= nt Leroux vincent.leroux_+_loria.fr Enviado el: Martes, 30 de Marzo de 2010 19:25 Para: Lagos, Carlos F=20 Asunto: CCL: Announce: Several MD / QC codes available for GPUs Sent to CCL by: Vincent Leroux [vincent.leroux||loria.fr] Hi, I have one question. When will the 3D vision drivers be available under Linux? Thanks in advance VL Le 30/03/10 19:57, Sumit Gupta sugupta^-^nvidia.com a =E9crit : > Sent to CCL by: "Sumit Gupta" [sugupta/a\nvidia.com] > Dear CCL community, >=20 > We are happy to announce that several molecular dynamics and quantum chemistry software are now available on GPUs. These are listed at: > http://www.nvidia.com/object/tesla_bio_workbench.html >=20 > The software includes AMBER, ABINIT (based on BigDFT), ACEMD, GROMACS, GROMOS,=20 > HOOMD, LAMMPS, NAMD, TeraChem, VMD. For docking, the HEX protein-prot= ein > docking software is available too. >=20 > Some of these like ABINIT, GROMOS, and HEX are still not linked from th= e link=20 > above but can be found at: > ABINIT http://www.abinit.org/ uses BigDFT http://inac.cea.fr/L_Sim/BigDFT/ > GROMOS http://code.google.com/p/gpugromos/ > HEX http://www.loria.fr/~ritchied/hex/ >=20 > Please feel free to contact me if you have questions. >=20 > Regards > Sumit > sumitg AT nvidia com >=20 >=20 > -=3D This is automatically added to each message by the mailing script =3D= -http://www.ccl.net/cgi-bin/ccl/send_ccl_messageJo= b: http://www.ccl.net/jobs__________ Info= rmaci=F3n de ESET NOD32 Antivirus, versi=F3n de la base de firmas de virus 4987 (20100331) __________ ESET NOD32 Antivirus ha comprobado este mensaje. http://www.eset.com =20 __________ Informaci=F3n de ESET NOD32 Antivirus, versi=F3n de la base de= =20firmas de virus 4987 (20100331) __________ ESET NOD32 Antivirus ha comprobado este mensaje. http://www.eset.com =20 -=3Dis is automatically added to each message by the mailing script =3D=20=20Subscribe/Unsubscribe:=20 =20Job: http://www.ccl.net/jobs=20=20-------------------------------------------------------------------------= ---------- This email message is for the sole use of the intended recipient(s) and m= ay contain confidential information. Any unauthorized review, use, disclosure or di= stribution is prohibited. If you are not the intended recipient, please contact the= =20sender by reply email and destroy all copies of the original message. -------------------------------------------------------------------------= ----------