Hi everybody
I am doing a md run where the temperature changes from 0.01 to 300 K.
The energy of the bonded terms increases in steps with the temperature.
Where does this effect come from? I am working on a protein in water in
NVT ensemble. The heating scheme is given below.
thanks
Grazia
Simulated annealing for group System: Single, 17 timepoints
Time (ps) Temperature (K)
0.0 0.0
10.0 0.0
11.0 10.0
21.0 10.0
22.0 20.0
32.0 20.0
33.0 30.0
43.0 30.0
44.0 40.0
54.0 40.0
55.0 50.0
100.0 50.0
110.0 100.0
210.0 100.0
220.0 200.0
320.0 200.0
330.0- 300.0
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