[gmx-developers] Computing forces in the TPI Code

[juan.manuel.vanegas at upc.edu]

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