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

Berk Hess hess at kth.se
Thu May 23 09:37:23 CEST 2019


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 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

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