[gmx-developers] GROMACS-RAMD implementation using PULL code
bernd.doser at h-its.org
Thu May 23 09:59:36 CEST 2019
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.
On 5/23/19 09:37, Berk Hess wrote:
> 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.
> 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
>> 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
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