Hi, Vikas,
Thank you very much for your reply. When I check my log file, I do see that the temperature goes up
from 0.6 to 23, then goes down all the way to 0.0004. It looks like your case. However, how can we
prevent it?
When I visualize the system, it looks not bad (at least no apparent overlapping), and the potential
energy is negative, so I don't expect there is any very bad overlapping. When I try to do energy
minimization of the system by using the last configuration. It looks OK. Do you have any other ideas?
Have a nice day!
Dongsheng
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