Appropriate Time constant (TIMECON) value for MD calculations

Richard Edwards edwa... at
Wed Mar 8 02:28:03 UTC 2017


I have been performing MD computations on small quantum dots to determine 
their stability and working temperatures using the NVT ensemble but I do 
not fully understand how to derive the best TIMECON to use for each system. 
I have used both 100 and 1000 and did not notice much difference throughout 
but this was at low temperatures where the heat bath would not have as 
large of an effect. I have seen on the forum that the value can be as small 
as 1.0 or as high as 4000 but I do not know how to determine a value for 
myself. Could someone please explain or point me towards some literature on 
the subject so I might derive this for these systems and future work?

Thanks, Richard Edwards
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