VMD-L Mailing List

From: alberto (voodoo.bender_at_gmail.com)
Date: Tue Feb 26 2019 - 12:04:15 CST

thanks for your reply
It's possible with tk console? you are any ideas?

Alberto

Il giorno mar 26 feb 2019 alle ore 18:10 Jérôme Hénin <jerome.henin_at_ibpc.fr>
ha scritto:

> Hi,
>
> I don't think that's directly implemented, but I recommend the following
> trick: in a first pass over the trajectory, use a script to move one atom
> from each molecule to the position of the molecule's center of mass. Then
> use measure gofr on those atoms.
>
> Best,
> Jerome
>
> On Tue, 26 Feb 2019 at 17:52, alberto <voodoo.bender_at_gmail.com> wrote:
>
>> Hi,
>> I would calculate RDF of THF molecules: I defined same THF molecule as
>> single fragment.
>> Is there a possibility with VMD to extract the RDF between THF molecules
>> using center of mass of every molecule?
>>
>> regards
>>
>> Alberto
>>
>