Hi researchers
In my work, I intend to calculate interaction energy (vdw, coul) between a given set of atoms, say, water’s oxygen and carboxylic’s hydrogen.
Is there any command to output such quantity?
Many thanks in advance
If you need to get a partial energy from a trajectory, it is probably best to use a combo of dump and rerun. Generate the trajectory, then rerun it but only define the pair forces you are interested in and then use compute pe.
If you need to get a partial energy from a trajectory, it is probably best
to use a combo of dump and rerun. Generate the trajectory, then rerun it but
only define the pair forces you are interested in and then use compute pe.
there also is compute group/group
axel.
It is an interesting topic.
So, now I should ask Axel and other experts, what’s the convenient way to print out properties related to the interaction between a certain chunk of particles?
Robert
If compute group/group calculates what you want
then you can use its output in various ways.
Steve