[AMBER] ptraj rms

From: s. Bill <s_bill36.yahoo.co.uk>
Date: Sat, 13 Mar 2010 15:36:51 +0000 (GMT)

Dear AMBERI am trying to calculate rms for my simulation. I run simulation for 2ns writing my output every 5000 step with dt=0.002 (  NTPR=5000,  NTWX=5000). I should got 200 snapshots, and I did.I used the following rms command:
trajin Data_2ns.mdcrdrms first mass out rms_first_mass.dat time 10 :1-172
My ptraj output says:PTRAJ: Successfully read in 17 sets and processed 17 sets.       Dumping accumulated results (if any)
So, why it is 17 sets only, not 20.Am I missing something?Thanks in advanceS. Bill

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Received on Sat Mar 13 2010 - 08:00:02 PST
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