The latest version of cpptraj is always the one you should use
(currently 16.16).
Remember that distance-based masks do not update on a frame-by-frame
basis (with the exception of the 'mask' command); the selection is
evaluated based on the coordinates in the active reference structure.
-Dan
On Tue, Oct 25, 2016 at 1:23 AM, Saman Yousuf ali
<saman.yousufali64.yahoo.com> wrote:
> Dear Hai,Thanks for your prompt response. Yes, you are right both scipts are not identical. Actually in cpptraj version 15 bug was reported for same issue; see link
> http://archive.ambermd.org/201509/0436.html. So I followed this link and got result. When I run first script using both version of cpptraj then I got same results and mask. But when I used second script;
>
> It goes well with cpptraj V16.00 with different reference and target mask, but I got following error while running second script via cpptraj V15.00
>
> Error: No reference set for [complex.prmtop], cannot select by distance.
> Warning: Setup failed for [rms first :536<:5.0&.CA,N,C out rms_test.dat]: Skipping
>
> I just want to know that which one of the previously mentioned script is good for calculating rms around 5 angstrom of ligand. I hope you understand my issue. Best, Saman Yousuf Ali
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--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Tue Oct 25 2016 - 05:30:03 PDT
