<div dir="ltr">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.<div>
<br></div><div>Mark</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, May 6, 2014 at 5:27 PM, <span dir="ltr"><<a href="mailto:juan.manuel.vanegas@upc.edu" target="_blank">juan.manuel.vanegas@upc.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Gromacs Developers,<br>
<br>
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,<br>
<br>
Juan M. Vanegas<span class="HOEnZb"><font color="#888888"><br>
<br>
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