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.
Mark
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