Hello.
Is there anyone here who has worked on single carbon atom chain (scc or carbyne or polyyne or comolen or long linear carbon chains-llcc) in Lammps software and I can get help from him?
Wang Jinkai I just started working with Lammps and I want to simulate the article with DOI = 10.1209/0295-5075/95/16002, but the results I get are not similar to the graphs obtained in this article. The general behavior is similar, but my results differ by almost 10%. Can you help me or do you think there is a solution to improve?
Sincerely, Hana
hi Hana Gheisari ,
Sorry for the late reply. I have a spring festival recently.
I have checked the paper with the doi provided. The method part described its simulation conditions in details and I think you have already read and used the same conditions (mode size, periodic conditions, NVT, temperature, timestep, reaxff potential).
Firstly, you could try to repeat several times of the simulation to reduce the randomness.
If you have checked all the conditions and randomness, I think there is no "wrong" in your work and the 10% difference is acceptable and you could move on your further work.
Best,
Dr. Wang
Wang Jinkai Thank you very much for your reply and I wish you success in your festival. A part of the article is written that,
"Simulations are carried out under a microcanonical (NVT) ensemble (temperature control by a Berendsen thermostat [23], time step 0.5*10-15 s), implemented in LAMMPS [24]"
but this ensemble under the supervision of the Berendsen thermostat has an error for me, and in the Lammps manual it is written that the NVT ensemble performs the test under the supervision of the Nose_Hoover thermostat. Can you guide me in this field?
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