Hi,
This is a good feature idea. I've opened up an issue on the cpptraj
GitHub site and hopefully will implement it soon:
https://github.com/Amber-MD/cpptraj/issues/917
-Dan
On Sat, Oct 2, 2021 at 8:02 AM Umesh Roy <umesh24crp.gmail.com> wrote:
>
> Dear All!
> I want to select a group of atoms within a particular distance from
> the center of mass of a residue. I have used following distance-based
> criteria:
>
> parm protein.prmtop
> trajin product.nc 1 1
> autoimage
> reference ../product.nc 1 1
>
> #CASE-I
> mask (:19<:6.57)&:WAT maskout Res19WATER1.dat
>
> #CASE-II
> mask (:19<.6.57)&:WAT maskout Res19WATER2.dat
>
>
> In the first case, the "mask" selects the whole residue named :WAT if any
> atom of a :WAT lies within the specified cutoff distance, whereas in the
> 2nd case it selects the atoms, not the whole residue, that lies within the
> specified cutoff distance.
>
>
> The distance is calculated from any atom of the reference residue to the
> target residue/atom(s), if I'm not mistaken. How can I select the group of
> atoms using distance-based criteria from the center of mass of a particular
> residue?
>
>
> Any suggestions from the community would be highly appreciated.
>
>
> Thank you.
>
>
> With regards,
>
> Dr. Umesh Roy
>
> SCIS,JNU
> New Delhi, INDIA
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Received on Sat Oct 02 2021 - 06:30:02 PDT
