Hi,
I recently added an option to the 'mask' command of the GitHub version
of cpptraj called 'nselectedout' that you may find helpful. It will
write the number of atoms selected by the 'mask' command to a file,
e.g.
mask "(:8.NZ <:3.0)" name M out M.dat nselectedout Nselected.dat
Will select all residues within 3.0 Angstroms of residue 8, atom NZ,
and write details to M.dat and number of atoms selected to
Nselected.dat.
-Dan
On Mon, Sep 7, 2020 at 1:26 AM Saikat Pal <saikatpaliitg.yahoo.com> wrote:
>
> Dear all,
> I want to calculate the number of atoms within a specific radius with time progression. Is it possible in cpptraj? I have found a previous mail Re: [AMBER] finding number of atoms within a radius from Elvis Martis on 2017-05-24 (Amber Archive May 2017)
>
> |
> |
> | |
> Re: [AMBER] finding number of atoms within a radius from Elvis Martis o...
>
>
> |
>
> |
>
> |
>
> where rdf calculation is suggested but I don't want to calculate rdf. Is there any way to solve this issue?
>
> Thanks and Regards,
> Saikat Pal
>
>
>
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Received on Fri Sep 25 2020 - 11:00:03 PDT
