[CPMD-list] Simples questions!

[duaj at fudan.edu]

Dear all,

I am a rookie of CPMD. I have the follwing questions: 

1. Supposing I want to study a fast molecule(with a velocity of the center 
of mass) interacion with a surface using MD. If I choose a ion 
temperature, I am not sure whether the velocity used to calculate the ion 
kinetic energy (temperature) subtract the velocity of center of mass. In 
addition,will the velcities added to a atom be quickly averaged over the 
whole system? 

2.Why set the velocity of wavefunction (quech BO) is equal to 0 when 
starting a MD calculation?

3.To calculate the bond stretching frequencies of a free molecule, how to 
set in the input file properly and which file was written at the end of 
calculation and by using what software the visualization can be realized?

My quesitons is very elementary, but I hope someone can reply me!

Many thanks!

With regards,
Sincerely yours,
Adain 

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