Hi Guqin,
What is needed is to be able to iterate over molecules (is there a
pytraj still? it might be useful) calculate the translated images per
molecule, and write a 2-level loop over all the atoms to calculate
distances. I haven't done any programming like this in python, so am
just indicating the general recipe, mentioning python because I think it
interfaces to amber routines.
Bill
On 7/9/17 7:31 PM, Guqin Shi wrote:
> Hi Bill,
>
> Thanks for the suggestion...I am proficient in Python, like scripting, data
> processing, and ploting. However, I have no experience dealing with
> trajectories directly without using cpptraj...Do you mind share any
> tutorial or template so that I could have a starting point...? I literally
> have no idea where to start......
>
> Also, I still want to ask that in my case, commands/functions provided by
> cpptraj aren't sufficient to solve this problem...right...?
>
>
>
> Thanks!
> Guqin
>
>
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Received on Sun Jul 09 2017 - 22:00:03 PDT
