Hi Michael, Sorry, if this is not the right place to post message of such. To answer your question, it is a web-based GUI interface to GROMACS, which is a perfect fit for those who are trying to learn MD or to run large scale protein simulations on HPC.
Best Regards, Kevin"Feng" Chen, Ph.D. XSEDE Campus Champion, XSEDE Extended Collaborative Support (ECSS) Consultant and Research Programmer Rosen Center for Advanced Computing Information Technology at Purdue (ITaP) Young Hall,RM 952 155 South Grant Street West Lafayette, IN 47907-2108 off: (765) 496-9614 fax: (765) 496-4295 -----Original Message----- From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of Michael Shirts Sent: Tuesday, October 22, 2013 1:18 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] a new GROMACS simulation tool Is there a link to the documentation? It's a little difficult to know exactly what this supposed to be doing. Is it a GUI interface to gromacs? In general, it would be great to get these sort of extensions coordinated with the main gromacs development tree, since otherwise they would tend to get out of sync, lowering utility to everyone. On Tue, Oct 22, 2013 at 10:34 AM, Kevin Chen <fch6...@gmail.com> wrote: > Hi Everyone, > > I'm writing to let you guys know that we have developed a web-based > tool MD simulation tool for GROMACS. It is a software package > primarily developed for biological MD and offers a huge amount of > possible options and settings for tailoring the simulations. > Seamlessly integrated with newly developed GUI interfaces, the tool > provides comprehensive setup, simulation, analysis and job submission > tools. Most importantly, unlike other GROMACS GUI applications, user > can actually run really simulations using the dedicated HPC resources. > That been said, there's no proposal and installation required. This > tool could be a great fit for both teaching and research projects. > Users inexperienced in MD can work along prepared workflows, while > experts may enjoy a significant relief from the tedium of typing and > scripting. As for now, we'd like to invite people to participate in > user testing on this newly developed tool. Let me know if you'd like to try it out. We will set up an account for you. > > Best Regards, > > Kevin Chen, Ph.D. > Information Technology at Purdue (ITaP) West Lafayette, IN 47907-2108 > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the www > interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
