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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Received on Mon Oct 24 2016 - 22:30:04 PDT
