[gmx-developers] PME - charge assignment to grid

Dennis Skjøth Bruhn dsb at sdu.dk
Mon Aug 3 11:12:19 CEST 2015

Hello everyone,

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.

Dennis Bruhn

More information about the gromacs.org_gmx-developers mailing list