[CP2K:4870] how to have the temperature rise without decomposion?

Samuel Andermatt 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 
http://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT.html .

For your case you could do an MD simulation with the positions of the atoms 
of your substance fixed (
http://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT/FIXED_ATOMS.html) 
. 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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