[gmx-users] how do bonded interactions change with temperature ?
Lars.Schaefer at mpi-bpc.mpg.de
Thu May 4 19:23:53 CEST 2006
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.
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.
> 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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