[gmx-developers] GROMACS-RAMD implementation using PULL code

[Bernd Doser]

Sure! I mean the pull external-potential interface, which is used by AWH.

Using 3 pull direction is a very interesting idea. I will try it. Thank
you very much.

Cheers,
Bernd

On 5/23/19 10:02, Berk Hess wrote:
> Hi,
> 
> I presume you mean the pull external-potential interface, not AWH.
> 
> One solution would be using 3 direction pull coordinates: x, y and z.
> Maybe not very elegant, but it should work.
> 
> Cheers,
> 
> Berk
> 
> On 23/05/2019 09.56, Bernd Doser wrote:
>> Dear Berk,
>>
>> Thank you for your fast answer.
>>
>> Using AWH with an new external force provider is exactly what I want to
>> do. The only part which I can not do with AWH is changing the force
>> direction. I think I have to overwrite the pull-direction directly
>> on-the-fly. Therefore, I would have some special code for RAMD beside
>> PULL/AWH, which would be affected by a ForceProvider migration.
>>
>> Cheers,
>> Bernd
>>
>> On 5/23/19 09:37, Berk Hess wrote:
>>> Hi,
>>>
>>> By now we might have all infrastructure in place to convert the pull
>>> code to MDModule and ForceProvider, but we do not have a concrete time
>>> plan for this.
>>>
>>> But for RAMD it would seem to me that you want to use exactly the same
>>> coupling that the AWH module uses. You can register an external force
>>> provider to for pull coordinates and supply forces to it yourself. Have
>>> a look at awh.cpp and related files.
>>>
>>> Cheers,
>>>
>>> Berk
>>>
>>> On 23/05/2019 09.27, Bernd Doser wrote:
>>>> Dear GROMACS developers,
>>>>
>>>> Currently I am working on a implementation of the 'Random Acceleration
>>>> Molecular Dynamics' (RAMD) method into GROMACS. Please find details to
>>>> RAMD at https://www.h-its.org/software/ramd/
>>>>
>>>> For the implementation into GROMACS we want to use the PULL code. I
>>>> found some references in the code for intentions to migrate the PULL
>>>> code into the new ForceProvider feature, which I would appreciate very
>>>> much.
>>>>
>>>> Regarding to GROMACS-RAMD I would like to know, if there is a concrete
>>>> schedule for the ForceProvider migration.
>>>>
>>>> Thank you in advance for any information.
>>>>
>>>> Best regards,
>>>> Bernd Doser
>>>>
>>>>
>