TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: evgeniy on March 22, 2011, 07:10:25 PM

Title: Generation of initial velocities for MD run (a question for TM developers)
Post by: evgeniy on March 22, 2011, 07:10:25 PM

Dear Developers of TM,

I am wondering how initial velocities are generated for an MD run when the
temperature is not zero. Are they distributed such that each degree of
freedom gets kinetit energy equal to 1/2(kT), or a Gaussina distribution
with a temperature dependent standard deviation is used? Thanks!

Evgeniy

Title: Re: Generation of initial velocities for MD run (a question for TM developers)
Post by: uwe on April 03, 2012, 11:49:27 AM

Hi Evgeniy,

a Gaussian distribution is being used with a temperature dependent variance. Sorry for the late answer, but I guess you would have contacted the Support if this was urgent ...

Regards,

Uwe