[gmx-users] a new GROMACS simulation tool

Michael Shirts mrshirts at gmail.com
Tue Oct 22 19:17:55 CEST 2013

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

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 <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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