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Compute energy without running the simulation #107
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Hi!
Just out of curiosity by how much do they differ? |
I'm not sure if this is what you're looking for, but in oxDNA Analysis Tools there is
You will get an output which looks something like:
The first two columns give the IDs of two particles which interact, and the subsequent columns give the value of each term from the potential used in the input file. |
Is your feature request related to a problem? Please describe.
I ran a LAMMPS/CGDNA simulation (oxDNA2) and considered comparing the energies computed by the simulation for a selected structure with the energies computed by standalone oxDNA2. I want to see that all energies computed by these two methods agree.
Describe alternatives you've considered
I have energies computed by LAMMPS/CGDNA. To obtain energy computed by oxDNA2, I ran energy minimization and used the energies corresponding to 0th step to make the comparison with LAMMPS/CGDNA computed energies. I see that kinetic energy agree but the potential energies do not. So I have two questions:
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