[gmx-developers] Kick-off meeting for free energy synchronization

[Michael R Shirts]

Reminder, all who are participating in  the discussion for future free energy plans for GROMACS, to fill in the "what do I want to see for GROMACS free energy calculations" document, listed below by end of day Wednesday, Mar 31st so work can be done compiling.  

Just need to add bullet points and references if new methodology - see below for document link!

Best,
~~~~~~~~~~~~~~~~
Michael Shirts
Associate Professor
michael.shirts at colorado.edu
http://www.colorado.edu/lab/shirtsgroup/
Phone: (303) 735-7860
Office: JSCBB C123
Department of Chemical and Biological Engineering
University of Colorado Boulder
 

On 3/28/21, 11:15 PM, "Michael R Shirts" <Michael.Shirts at Colorado.EDU> wrote:

    Hi, all-

    Based on the response, it seems that Wednesday, April 7th, before the next GROMACS meeting. I propose 3:00 pm Stockholm / 7:00 am US Mountain  / 9:00 am US Eastern, for max 90 min (hopefully less?), so there is a break before the main GROMACS dev meeting.  

    I have started an initial document here:  https://docs.google.com/document/d/15IHzKqe_Ca_d6B2UZtyZz7VcjHag9uYw2uvCe-WKYiI/edit?usp=sharing

    I've tried to lay out some of the main software questions that have come up - please add comments and edits. 

    Perhaps more important is a section at the end where people can put what THEY want to see happen in GROMACS with respect to free energy calculations/functionality, including what you are working on now. Please add your name and your wishlist in this section here!  If you are advocating for inclusion of a method, please provide a link to reference for the method. Bullet points are fine.

    I propose everyone try to put down what they want to see by end of day Wednesday, March 31st. I will attempt to do some organization after that and put together an agenda for the 7th.  Hopefully after that point, there will be enough organization to start making an set of issues in GitLab (some of which may simply to be decide things to be coded, not code things themselves).  

    I have no illusions we will reach any real decisions by the end of one meeting, but we should have a good sense of what people are working on, what they want to be in GROMACS, and have a good list of the decisions that will need to be made.

    Best,
    ~~~~~~~~~~~~~~~~
    Michael Shirts
    Associate Professor
    michael.shirts at colorado.edu
    http://www.colorado.edu/lab/shirtsgroup/
    Phone: (303) 735-7860
    Office: JSCBB C123
    Department of Chemical and Biological Engineering
    University of Colorado Boulder


    On 3/26/21, 12:36 PM, "gromacs.org_gmx-developers-bounces at maillist.sys.kth.se on behalf of Michael R Shirts" <gromacs.org_gmx-developers-bounces at maillist.sys.kth.se on behalf of Michael.Shirts at Colorado.EDU> wrote:

        Hi, all-

        Please indicate times you are available for the discussed free energy synchronization meeting (here: http://whenisgood.net/gmxfreeenergystart if you are developing free energy-related methods for GROMACS!)  I've focused on Wed morning US/ late afternoon Stockholm for the next 3 Wednesdays (except for the time of the bi-weekly GROMACS meeting itself). 

        I will send out an agenda with notes, proposed outcomes for the meeting, and a little bit of homework for people by Monday morning (US time) for people to look over and comment on before the meeting.

        Please pass this on to people I didn't include that may not be on the gmx-developers mailing list. 

        Best,
        ~~~~~~~~~~~~~~~~
        Michael Shirts
        Associate Professor
        michael.shirts at colorado.edu
        http://www.colorado.edu/lab/shirtsgroup/
        Phone: (303) 735-7860
        Office: JSCBB C123
        Department of Chemical and Biological Engineering
        University of Colorado Boulder


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