[Pw_forum] Molecular dynamics with change of temperature

[Axel Kohlmeyer]

On Wed, 14 Jan 2009, Mansoureh Pashangpour wrote:

MP> Dear all
MP> I would like to perform a MD simulation with increasing temperature for it
MP> .I am doing
MP> this simulation by change of T manually. Is there any instruction to do this
MP> automaticlly?

well, you can take an editor, program it, recompile and be happy. 
;-)

however, i don't quite see how much of a difference that would make
for the kind and particularly the size of system that you can handle 
with quantum espresso. it would be just as easy to simply write a 
small shell script to run a chunk of trajectory and then restart
with ramped up temperature.

as usual, it is hard to give any specific advice without knowing 
about the purpose of your temperature ramping.

axel.

MP> Thank you in advance for your help and attention.
MP>  Pashangpour
MP> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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