[Pw_forum] plumed for ESPRESSO-4.2 available

[marsamos at democritos.it]

yes indeed. Moreover the Metadynamics that was implemented inside QE 
(not that complete as the one in PLUMED,i .e. less collective variable 
choice) has been eliminated from the current espresso version as it 
wasn't maintained any more.

bests

Layla

Quoting Stefano Baroni <baroni at sissa.it>:

> as far as I understand, plumed is supposed to replave the built-in 
> metadynamics capabilities of QE. the former will hopefully continued 
> to be maintained in the future by a dedicated group of developers, 
> while the latter is probably at a dead end.
> am I correct, Layla?
> see: http://merlino.mi.infn.it/~plumed/PLUMED/Home.html
> SB
>
> On Jul 3, 2010, at 8:10 AM, Huiqun Zhou wrote:
>
>> Layla,
>>
>> Sorry for my ignorance about PLUMED. Could you please explain a little
>> about the differences between metadynamics in PLUMED and that in pwscf?
>>
>> Any reference papers are welcome.
>>
>>
>> Huiqun Zhou
>> @Earth Sciences, Nanjing University, China
>>
>> ----- Original Message -----
>> From: <marsamos at democritos.it>
>> To: <pw_forum at pwscf.org>; <pw_users at pwscf.org>
>> Sent: Friday, July 02, 2010 8:50 PM
>> Subject: [Pw_forum] plumed for ESPRESSO-4.2 available
>>
>>
>>> Dear All, the PLUMED plug-in for metadynamic calculations has been
>>> adapted to Quantum ESPRESSO-4.2 and is available at
>>>
>>> http://qe-forge.org/frs/?group_id=10
>>>
>>> There is also an additional README (README.plumed.xlc_compiler) for
>>> those that uses ibm machines with xlc compiler.
>>>
>>> bests
>>>
>>>
>>> Layla
>>>
>>> --
>>> Dr. L. Martin-Samos
>>> tel. +39 040 3787 429
>>> CNR-DEMOCRITOS and
>>> International School for Advanced Studies (ISAS-SISSA)
>>> via Beirut 2-4
>>> 34151 Trieste Italy
>>>
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>>
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>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / 
> stefanobaroni (skype)
>
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>
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>



-- 
Dr. L. Martin-Samos
tel. +39 040 3787 429
CNR-DEMOCRITOS and
International School for Advanced Studies (ISAS-SISSA)
via Beirut 2-4
34151 Trieste Italy

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