My bad,
I just saw that you were refering to the center of mass
So ignore the 'geom' keyword because that's the default option for cpptraj
On 09/06/15 09:55, Juan Eiros Zamora wrote:
> 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 - 02:00:05 PDT
