[gmx-developers] PME - charge assignment to grid
Dennis Skjøth Bruhn
dsb at sdu.dk
Mon Aug 3 11:12:19 CEST 2015
In connection with some analysis I would like to have access to the grid
where the charges are assigned during the PME routine in Gromacs 4.6.7.
I have tried to go trough the file "pme.c", but I am afraid it is a bit
too much to process for me.
Can anyone point me to the relevant structures I need to look at in
order to, for example, output the grid with charges every N'th step? Any
help is appreciated.
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