Hi Garzia,
if you start an MD run with a minimized structure, where all (bonded)
potentials are in their minimum, theres only one way to go
energetically: up. The higher the available thermal energy kT, the
higher you can climb in the potential energy.
Best,
Lars
Grazia Daminelli wrote:
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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