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-- Stay at Home, Stay Safe! Thanks and best regards, ***************************** *Md Fulbabu Sk* *BSBE, IIT Indore, India * On Fri, May 15, 2020 at 12:24 PM DHEERAJ CHITARA <rs138.iiita.ac.in> wrote: > Dear Amber Team, > > What is the correct way to calculate the RMSF of a production run. > Currently, I am using the given script, the production run starts from > 50ns. > > trajin test.0050000_0050050.crd > ....... > trajin test.0249950_0250000.crd > strip :Na+, WAT, LIG > center :5-305 > rms first mass :5-305 > atomicfluct out test_aq.rmsf_ca.dat .CA byres > run > > OR > > trajin test.0050000_0050050.crd > ....... > trajin test.0249950_0250000.crd > autoimage > strip :Na+, WAT, LIG > atomicfluct out test_aq.rmsf_ca.dat .CA byres > run > > Which is the correct way to calculate RMSF with the first frame as > reference and average frame as reference? > > Advance thanks for the suggestions. > > -- > ---- > Dheeraj Chitara > _______________________________________________ > AMBER mailing list > AMBER.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber > _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amberReceived on Fri May 15 2020 - 05:00:02 PDT