Thanks a lot Qinghua. You've won a drink if it works and you go to
Grenoble (France). ;)
Pierre
Le 10/10/2018 à 22:42, Qinghua Liao a écrit :
> Hello Pierre,
>
> There is no need for patching. You can install Amber 18 and Plumed
> separately,
> then SANDER and Plumed can be interfaced automatically by adding "
> plumed = 1, plumedfile='plumed.dat' "
> to the input files for SANDER.
>
>
> All the best,
> Qinghua
>
> On 10/10/2018 10:35 PM, Pierre GIRARD wrote:
>>
>> Hi Qinghua
>>
>> Good news !! Do you mean that the plumed's patching procedure works
>> with Amber 18 ?
>>
>> Thanks
>>
>> Pierre
>>
>>
>> Le 10/10/2018 à 21:23, Qinghua Liao a écrit :
>>> Hello Pierre,
>>>
>>> I am not sure whether there is a plumed version working with Amber 12,
>>> but I do know that Amber 18 (16, or 17) works fine with the latest
>>> version of plumed.
>>>
>>> Plumed can be interfaced with sander, but not pmemd.
>>>
>>> All the best,
>>> Qinghua
>>>
>>>
>>> On 10/10/2018 08:05 PM, Pierre GIRARD wrote:
>>>> Hello everybody,
>>>>
>>>> I'm a computer engineer working for theoretical chemists. I was
>>>> asked to
>>>> install plumed (http://www.plumed.org/) with Amber. At the time being,
>>>> we have Amber versions 10, 12 and 18.
>>>>
>>>> As far as I understood, there is no plumed version for Amber 12. Am I
>>>> correct ?
>>>>
>>>> Does anyone know if Amber 18 works with last version of plumed (2.4) ?
>>>>
>>>> Thanks a lot
>>>>
>>>> Pierre
>>>>
>>>
>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>>
>
--
Pierre GIRARD
Expert en Calcul Scientifique
Equipe CIRE
Département de Chimie Moléculaire (DCM)
UMR CNRS-UJF 5250, ICMG FR-2607
Université Joseph Fourier - Grenoble 1
UFR de Chimie, Bâtiment C
BP 53, 38041 GRENOBLE cedex 9
Tél: 04 76 51 41 87
Fax: 04 76 63 57 54
---
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Received on Wed Oct 10 2018 - 14:30:03 PDT
