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Alex Granovsky
gran@classic.chem.msu.su

DRC works at constant energy and with single individual trajectory.
There is no a well-defined temperature in a single DRC run at every
moment of time. To define it, you need to average over multiple
trajectories. It seems DRC as programmed in Firefly cannot be used
to melt a cluster.

Kind regards,
Alex Granovsky


On Thu Nov 1 '12 2:11am, Masoud Nahali wrote
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>Hi

>We are going to study the behavior of a nano-cluster having 200 heavy atoms from zero Kelvin to its melting point using Firefly. It seems that we should use $DRC group to do it. But the information in the manual is too concise to understand the physics of the procedure and the commands well. Also I couldn't find any example concerning the issue. Because of the limitation on our computer source we must already have some expectation of the cost of such calculations too.  
>If there is someone in the discussion club who has some experience of such calculations we will appreciate them for sharing or doing comment on. Also any collaboration is welcome, you can contact me in private too. Many Thanks, m
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>Sincerely Yours
>Masoud Nahali
>SUT and SISSA
>masoud.nahali@gmail.com
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mnahali@sissa.it
>alum.sharif.edu/~m_nahali
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