[CP2K:4870] how to have the temperature rise without decomposion?
samuel.a... at student.ethz.ch
Wed Dec 18 14:48:53 CET 2013
You can constrain your system using parameters found in the section
For your case you could do an MD simulation with the positions of the atoms
of your substance fixed (
. I assume your substance is in a solvent.
After your system equilibrated (temperatures no longer fluctuate) you could
use the coordinates as input for a second simulation, where you remove the
constraint of your atom positions.
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