Appropriate Time constant (TIMECON) value for MD calculations

zhj... at gmail.com zhj... at gmail.com
Thu Mar 16 08:43:41 CET 2017


As I opinion, when the temperature of system is large, for example, 3000K, 
and your setting is 300K, the effects of timecon is huge. In this case, a 
small timecon will give a stronger thermo-control

在 2017年3月8日星期三 UTC+8上午10:28:04,Richard Edwards写道:
>
> Hello,
>
> 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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