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

[Mark Abraham]

Removing encad and gmx sounds good. Probably don't have time to rip out the
code that supported encad.

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?

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>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 писал 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> wrote:
>>
>>  Agreed!
>>>
>>> On 14 Feb 2014, at 06:37, Rossen Apostolov <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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>>>>
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>>>
>>>
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>>
>>
>>
>> Links:
>> ------
>> [1] https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-core
>>
>
> --
> 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:alexxy at gentoo.org
> mailto:alexxy at omrb.pnpi.spb.ru
>
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