Dear Amber Developers,
I would like to add an external force to the pmemd program.
I am looking at the pme_force.F90 source file and it seems a suitable
location where
to add an external force because I see that there, for instance, scaled
md is applied.
Is this correct?
Also I am calling gpu_download_crd and gpu_download_frc to download
coordinates and forces
and I update them upon computation via gpu_upload_frc. Is this the right
approach? Which
are the units of the forces and coordinates used by thoose functions and
which is the memory layout of those arrays?
Is there a more lightweight way to retrieve forces/coordinates from GPU,
because I observed a significant slow down
when using those functions at each time step.
Last, in case one may envision to add the force directly on the GPU (to
make it faster) which is the memory layout of the forces on the GPU and
which are the variables that should be updated/read (e.g. coordinates,
forces)?
Many thanks,
Sergio Decherchi
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Received on Mon Oct 02 2017 - 02:00:02 PDT
