Hello, can you help me please? I performed the simulation of the nano-battery with Lamps. I put 3 equilibrium steps in the put file.
But after the implementation of the first equilibrium, NVT, with one million steps and entering the minimization stage, which is 100,000 steps, it is cut off after 5000 stages of minimization. How can I solve this problem؟can I run 3 equilibrium NVT ,NPT,NPT in one file put?
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There is not enough information here to give any meaningful advice.
What you describe sounds like you have very limited experience with MD simulations and also that there are probably more fundamental issues with your input beyond just equlibration.
However, that is something that is first and foremost a topic for discussion with your adviser/supervisor/tutor or more experienced colleagues. It is near impossible to effectively convey this knowledge over email.