Dear Dan,
Thank you very much for your replay.
I have installed the GitHub version of cpptraj (V18.00b) and with the
'bridgebyatom' keyword I got what I wanted.
Best,
Joanna Sarzynska
W dniu 26.04.2017 o 17:25, Daniel Roe pisze:
> Hi,
>
> You'll have to use the GitHub version of cpptraj:
> https://github.com/Amber-MD/cpptraj
>
> I recently introduced a bunch of enhancements and features for the
> 'hbond' command, one of which is the introduction of the
> 'bridgebyatom' keyword, which will give you the results you want. The
> 'hbond' command now also benefits from OpenMP (i.e. cpptraj.OMP,
> cpptraj.OMP.MPI, etc). See
> https://github.com/Amber-MD/cpptraj/pull/485 for full details.
>
> Hope this helps,
>
> -Dan
>
> On Wed, Apr 26, 2017 at 10:27 AM, Joanna Sarzynska <asias.ibch.poznan.pl> wrote:
>> Dear Amber users,
>> I want to analyze a water bridge within the same residue.
>> As I know, cpptraj was able to identify only the water bridge between
>> two different residues. I have seen that currently hbond module in
>> cpptraj is updated but still I can not figure out how to analyze the
>> water bridge within the same molecule. I use CPPTRAJ: V16.16.
>> Is there any version of cpptraj that can handle with intra-residue water
>> bridge?
>> Best,
>> Joanna Sarzynska, Poznan
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>
>
--
Joanna Sarzynska
Institute of Bioorganic Chemistry
Polish Academy of Sciences
Z. Noskowskiego 12/14
61-704 Poznań, Poland
www.ibch.poznan.pl
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Received on Fri Apr 28 2017 - 03:30:03 PDT
