[gmx-developers] gromacs.org_gmx-developers Digest, Vol 153, Issue 16
Carlo Camilloni
carlo.camilloni at gmail.com
Fri Jan 27 12:16:52 CET 2017
Thanks! I am looking forward for it! We are implementing implicit solvent schemes in plumed and it would be great to couple them with table potentials and openmp.
Carlo
Sent from my iPhone
> On 27 Jan 2017, at 12:00, gromacs.org_gmx-developers-request at maillist.sys.kth.se wrote:
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> 1. Re: gromacs.org_gmx-developers Digest, Vol 153, Issue 15
> (Alfredo Metere)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 26 Jan 2017 14:59:56 -0800
> From: Alfredo Metere <alfredometere2 at gmail.com>
> To: gromacs.org_gmx-developers at maillist.sys.kth.se
> Subject: Re: [gmx-developers] gromacs.org_gmx-developers Digest, Vol
> 153, Issue 15
> Message-ID: <0D888B81-409A-4C8B-A74E-88A88797336A at gmail.com>
> Content-Type: text/plain; charset=us-ascii
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> I'm currently implementing a CUDA accelerated implementation of tabulated potentials for Verlet scheme in GROMACS. It should be released in gerrit quite soon. I'm testing it now.
>
> Alfredo Metere
>
>> On Jan 26, 2017, at 1:26 PM, gromacs.org_gmx-developers-request at maillist.sys.kth.se wrote:
>>
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>> Today's Topics:
>>
>> 1. Table potentials and verlet (Carlo Camilloni)
>> 2. Re: Table potentials and verlet (Erik Lindahl)
>> 3. Re: Table potentials and verlet (Berk Hess)
>> 4. Re: Table potentials and verlet (Erik Lindahl)
>>
>>
>> ----------------------------------------------------------------------
>>
>> Message: 1
>> Date: Thu, 26 Jan 2017 21:14:47 +0100
>> From: Carlo Camilloni <carlo.camilloni at gmail.com>
>> To: gmx-developers at gromacs.org
>> Subject: [gmx-developers] Table potentials and verlet
>> Message-ID: <BBC1E43A-5C09-4C50-B72C-C8FDD683B8BA at gmail.com>
>> Content-Type: text/plain; charset=us-ascii
>>
>> Dear Gromacs developers
>>
>> I was wondering if there are plans for the implementation of table potentials and verlet group in gromacs 2017. Is there already something in gerrit to test?
>>
>> Best
>> Carlo
>>
>>
>>
>> ------------------------------
>>
>> Message: 2
>> Date: Thu, 26 Jan 2017 22:11:03 +0100
>> From: Erik Lindahl <erik.lindahl at gmail.com>
>> To: "gmx-developers at gromacs.org" <gmx-developers at gromacs.org>
>> Subject: Re: [gmx-developers] Table potentials and verlet
>> Message-ID:
>> <CAEJJM8GfQyNGr8tiET3mbgxnso43VBYFwGzCoaTmGx2NbM7N2Q at mail.gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Short answer: yes.
>>
>> On Thu, Jan 26, 2017 at 9:14 PM, Carlo Camilloni <carlo.camilloni at gmail.com>
>> wrote:
>>
>>> Dear Gromacs developers
>>>
>>> I was wondering if there are plans for the implementation of table
>>> potentials and verlet group in gromacs 2017. Is there already something in
>>> gerrit to test?
>>>
>>> Best
>>> Carlo
>>>
>>> --
>>> Gromacs Developers mailing list
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>>> * Please search the archive at http://www.gromacs.org/
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>>
>>
>>
>> --
>> --
>> Erik Lindahl <erik.lindahl at gmail.com>
>> Professor of Biophysics, Dept. Biochemistry & Biophysics, Stockholm
>> University
>> Science for Life Laboratory, Box 1031, 17121 Solna, Sweden
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>> Message: 3
>> Date: Thu, 26 Jan 2017 22:16:00 +0100
>> From: Berk Hess <hess at kth.se>
>> To: gmx-developers at gromacs.org
>> Subject: Re: [gmx-developers] Table potentials and verlet
>> Message-ID: <3ee54921-401f-73c5-7a6c-ab0d63817eda at kth.se>
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>>
>> I think that should be: yes and no.
>>
>> Berk
>>
>>> On 26/01/17 22:11 , Erik Lindahl wrote:
>>> Short answer: yes.
>>>
>>> On Thu, Jan 26, 2017 at 9:14 PM, Carlo Camilloni
>>> <carlo.camilloni at gmail.com <mailto:carlo.camilloni at gmail.com>> wrote:
>>>
>>> Dear Gromacs developers
>>>
>>> I was wondering if there are plans for the implementation of table
>>> potentials and verlet group in gromacs 2017. Is there already
>>> something in gerrit to test?
>>>
>>> Best
>>> Carlo
>>>
>>> --
>>> Gromacs Developers mailing list
>>>
>>> * Please search the archive at
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>>>
>>>
>>> --
>>> --
>>> Erik Lindahl <erik.lindahl at gmail.com <mailto:erik.lindahl at gmail.com>>
>>> Professor of Biophysics, Dept. Biochemistry & Biophysics, Stockholm
>>> University
>>> Science for Life Laboratory, Box 1031, 17121 Solna, Sweden
>>>
>>>
>>
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>> Message: 4
>> Date: Thu, 26 Jan 2017 22:26:39 +0100
>> From: Erik Lindahl <erik.lindahl at gmail.com>
>> To: "gmx-developers at gromacs.org" <gmx-developers at gromacs.org>
>> Subject: Re: [gmx-developers] Table potentials and verlet
>> Message-ID:
>> <CAEJJM8Hz=L4Z2a36u5acr4nMKtnrS35NJOEBNh9rrTV+0Pnkdg at mail.gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Oh, right - there was a second sentence too :-)
>>
>> Sorry, nothing to test yet, but possibly in a few weeks.
>>
>>> On Thu, Jan 26, 2017 at 10:16 PM, Berk Hess <hess at kth.se> wrote:
>>>
>>> I think that should be: yes and no.
>>>
>>> Berk
>>>
>>>
>>> On 26/01/17 22:11 , Erik Lindahl wrote:
>>>
>>> Short answer: yes.
>>>
>>> On Thu, Jan 26, 2017 at 9:14 PM, Carlo Camilloni <
>>> carlo.camilloni at gmail.com> wrote:
>>>
>>>> Dear Gromacs developers
>>>>
>>>> I was wondering if there are plans for the implementation of table
>>>> potentials and verlet group in gromacs 2017. Is there already something in
>>>> gerrit to test?
>>>>
>>>> Best
>>>> Carlo
>>>>
>>>> --
>>>> Gromacs Developers mailing list
>>>>
>>>> * Please search the archive at
>>>> <http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List>
>>>> http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before
>>>> posting!
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>>>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers
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>>>>
>>>
>>>
>>>
>>> --
>>> --
>>> Erik Lindahl <erik.lindahl at gmail.com>
>>> Professor of Biophysics, Dept. Biochemistry & Biophysics, Stockholm
>>> University
>>> Science for Life Laboratory, Box 1031, 17121 Solna, Sweden
>>>
>>>
>>>
>>>
>>> --
>>> Gromacs Developers mailing list
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>>>
>>
>>
>>
>> --
>> --
>> Erik Lindahl <erik.lindahl at gmail.com>
>> Professor of Biophysics, Dept. Biochemistry & Biophysics, Stockholm
>> University
>> Science for Life Laboratory, Box 1031, 17121 Solna, Sweden
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