[Pw_forum] MD simulation with thermostat
fadwa.me18 at gmail.com
Sat Jan 16 15:25:18 CET 2016
I was run molecular dynamics with the car-Parrinello (cp.x).
First I did the relaxation of the electronic wavefunction ( I don't know if
it necessary to do it, because I get the positions from previous ab initio
Second I did the relaxation of ionic coordinates ( an electon + ion damped
Then, I did MD simulation with thermostat to know which temperature (T)
that the system is stable at . My questions are:
- How can I know the T in which the system will be stable?
- How can I plot the structure of geometry in each T as a function of time
(t) to show if the geometry is preserved?
- How can I plot the distance of bonds as a function of t ?
- Which information can I get from file "cp.pos" and How can I get it ?
FADOUA EL YAHYAOUI
PhD-student in Physics of
High energy-simulation& modeling
University Mohammed V-Rabat
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