[gmx-developers] [gmx-core] removal of encad and gmx FF in 5.0?

[Rossen Apostolov]

On 14/02/14 17:12, Mark Abraham wrote:
> Removing encad and gmx sounds good. Probably don't have time to rip 
> out the code that supported encad.
>
I can look at that.

> We're happy to add forcefields that are used by more than one person, 
> have been extensively tested, have an associated publication record, 
> etc. Any particular suggestions, Alexey? Others?
>
I vote also for Stockholm lipids, it can be quite useful, but hasn't got 
much publicity.

Rossen

> Off the top of my head, Charmm36 would be an obvious thing to add. My 
> reservation here is that there's not really ever been a good way to 
> run CHARMM-style non-bondeds in GROMACS. I suspect this will change in 
> 5.0 with Verlet-kernel support for switch functions, but perhaps a 
> fully validated forcefield and workflow port for 5.1 would be a good 
> joint project. Thoughts, Justin?
>
> Mark
>
>
> On Fri, Feb 14, 2014 at 4:39 PM, Alexey Shvetsov 
> <alexxy at omrb.pnpi.spb.ru <mailto:alexxy at omrb.pnpi.spb.ru>> wrote:
>
>     Hi all!
>
>     Its good idea to drop deprecated force fields!
>
>     BTW are there any plans to add some new forcefields from
>     contributuions pages?
>
>     Peter Kasson ????? 14-02-2014 18:47:
>
>         Sounds good to me!  If anyone has a burning need to use them, they
>         can still of course do so, but having them part of the supported
>         distribution doesn't seem like a good idea at this point.
>
>         --Peter
>
>         ----------------------------------------------------------------------
>         Peter Kasson, MD, PhD
>         Assistant Professor
>         Departments of Molecular Physiology and Biological Physics
>          and of Biomedical Engineering
>         University of Virginia
>
>         On Fri, Feb 14, 2014 at 6:39 AM, Erik Lindahl
>         <erik.lindahl at scilifelab.se
>         <mailto:erik.lindahl at scilifelab.se>> wrote:
>
>             Agreed!
>
>             On 14 Feb 2014, at 06:37, Rossen Apostolov <rossen at kth.se
>             <mailto:rossen at kth.se>> wrote:
>
>                 Hi,
>
>                 Encad and GmxFF have been deprecated for a while. Now
>                 before 5.0
>
>             is a good time for cleanup, if nobody is using them.
>
>
>                 Any objections?
>
>                 Rossen
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>
>     -- 
>     Best Regards,
>     Alexey 'Alexxy' Shvetsov
>     Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
>     Gatchina, Russia
>     Department of Molecular and Radiation Biophysics
>     Gentoo Team Ru
>     Gentoo Linux Dev
>     mailto:alexxyum at gmail.com <mailto:alexxyum at gmail.com>
>     mailto:alexxy at gentoo.org <mailto:alexxy at gentoo.org>
>     mailto:alexxy at omrb.pnpi.spb.ru <mailto:alexxy at omrb.pnpi.spb.ru>
>
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