[gmx-users] How do I check which table is using for what?

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jan 12 07:36:06 CET 2010

ms wrote:
> Hi,
> In my odyssey with tabulated potentials, I would like to be double-sure
> to know that, while CA-CA interactions follow the table I give as input,
> other interactions *don't*.
> How can I check which table is gromacs using for which interaction?

You can try mdrun -debug 2 and see if that helps. Otherwise, be sure to 
re-read the manual description of how they are chosen, check your group 
composition, and in extremis, do mdrun -rerun with the normal table, and 
one with zeroed values, and see what terms change.


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