[gmx-developers] Computing forces in the TPI Code
mark.j.abraham at gmail.com
Wed May 7 00:02:05 CEST 2014
There's some flag variable that can probably be bitwise-OR-ed with
GMX_FORCE_FORCES (or some member of its family - see types/force_flags.h)
in order to do this. But the parallelization within TPI (and NM) is
different from the rest of mdrun, so I would only trust that hack in serial
until proven otherwise.
On Tue, May 6, 2014 at 5:27 PM, <juan.manuel.vanegas at upc.edu> wrote:
> Dear Gromacs Developers,
> I am interested in calculating the net force on a ghost particle using the
> TPI code. I have played quite a bit with the code in tpi.c for other
> reasons, and judging by the comments the do_force() subroutine is called in
> a such a way that it only calculates the energies and not the forces. I
> would like to calculate the force on my ghost particle without updating the
> positions of the normal particles. I would appreciate it if somebody could
> point me in the right direction to know what flags I need to pass to the
> do_force() subroutine to accomplish this. Thanks,
> Juan M. Vanegas
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