energy profile

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1

Dear All,

I computed the potential energy of my entire system which is composed of one cnt, and a ssDNA and ions.and then with fix ave/time command i created the output energy for DNA.now i want to delete the energy contribution coming from cnt atoms and just the calculate the enrgy on ssDNA. How can i do it by using lammps?

Thanks,
Aysun Itai

2

Dear All,

I computed the potential energy of my entire system which is composed of
one cnt, and a ssDNA and ions.and then with fix ave/time command i created
the output energy for DNA.now i want to delete the energy contribution
coming from cnt atoms and just the calculate the enrgy on ssDNA. How can i
do it by using lammps?

depending on the model that you chose, you may do this during the MD
run by defining groups and using per atom computes and reductions
creatively.
probably easier and faster would be to use the re-run feature and
define only those interactions that you are interested in.

axel.

3

Thanks Axel!