I can patch namd for amber ff on GPU

From: Francesco Oteri (francesco.oteri_at_gmail.com)
Date: Sun Oct 17 2010 - 21:50:58 CDT

  Dear NAMD developers,
I'm interested to run an MD simulation of a nanostructure of about
500000 atoms on a GPU cluster made of 32GPU Fermi.
I have to run the simulation with AMBER FF for comparison purpose with
four previously run MD.

The well known problem is that NAMD is unable to run any simulation with
AMBER ff using GPU.

I've a strong skill in C++ programming so I can patch NAMD to use AMBER
ff on GPU (if it is possible). Moreover, to save my time, I'd like to
know why AMBER ff cannot be used on GPU and if there is any suggestion
on the code region I've to modify.


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