VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Wed Aug 15 2012 - 08:37:02 CDT

On Wed, Aug 15, 2012 at 2:50 PM, bond.james <bond.james_at_163.com> wrote:
>>> Hi ，
>>
>>> Thank you for you reply, I want to make statistic for the interaction
>>> energy of a water molecule with the other water molecules as a function
>>> of
>>> axis Z in the CNT. But using namdenergy, I seem to get it as a funtion of
>>> time.

but you can also measure the distance of that water from the z-axis
(of the CNT) as a function of time and then create a histogram, can you not?
rinse and repeat for each suitable water and you're done.

your request is fairly specific and thus it is unlikely that a ready-made
solution exists. you'll have to do some VMD scripting of your own.

axel.

>>> thom.
>
> 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.