On 27/03/2010 8:24 AM, BIN ZHANG wrote:
Dear all:
In gromacs, is it possible to output forces between two groups of atoms?
Yes. Run a trajectory, keep only the frames you wish to analyse, and
then use mdrun -rerun on that trajectory with a modified .mdp file. That
.mdp file should make suitable use of energy groups and energy group
exclusions so that you only calculate the forces you want.
Or is it possible to decompose forces into separate parts, like for LJ,
and electrostatics?
You can use "user tables" to achieve this. See manual 6.7.
Alternatively, re-define the relevant parameters to zero in one or more
reruns, as above, to achieve the decomposition.
Mark
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