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pablo-arantes / making-it-rain

Cloud-based molecular simulations for everyone
MIT License
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Interaction energy #59

Closed farescre closed 1 year ago

farescre commented 1 year ago

Dear sir, I am running a md simulation and getting some trouble with interaction energy: for 10ns all is okay, but for 100 ns I have an anomaly below you will find the images image image I used the same input files for both the simulations, please can you help

mdpoleto commented 1 year ago

@farescre with the amount of information provided, I can't judge if this is an actual error or not. What I can say is that a spike like that in VdW interaction energies suggest some atoms are getting closer than they should. I can't say anything else without more information.

farescre commented 1 year ago

@mdpoleto, hello sir thank you for the answer, what informations can i provide to you