[gmx-users] a new GROMACS simulation tool

Mark Abraham mark.j.abraham at gmail.com
Wed Oct 23 17:33:12 CEST 2013


Sounds very interesting. Can I have a test account, please?

The Lindahl group has some related work going on at
http://copernicus-computing.org/, automating large-scale simulation
workflows. I'm not sure yet whether we have any synergies! :-)



On Tue, Oct 22, 2013 at 4:34 PM, Kevin Chen <fch6699 at 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
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