Hi,
You can specify the 'geom' option in the distance command in cpptraj. I
think the following command:
distance R1-R2 R3 out filename.dat geom
should work. You can see the info in section 29.9.19 of the manual
Cheers
Juan
On 09/06/15 09:33, Soumendranath Bhakat wrote:
> Dear Amberists,
>
> I have three residues R1, R2 and R3. I wish to calculate the centre of mass
> between R1 and R2 and then calculate distance of R3 from the centre of
> mass.
>
> Can anyone suggest how to do this operation with CPPTRAJ?
>
> Thanks in advance,
>
> /SB
>
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Received on Tue Jun 09 2015 - 02:00:04 PDT
