[gmx-users] a new GROMACS simulation tool

[Kevin Chen]

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-bounces at gromacs.org [mailto:gmx-users-bounces at 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 <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
>
> --
> gmx-users mailing list    gmx-users at 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-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-- 
gmx-users mailing list    gmx-users at 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-request at gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists