Dear AMBERI am so sorry, I found the problem, the problem was returned to my combined mdcrd file.Sorry for any disturbance madeThanksS. Bill
--- On Sat, 13/3/10, s. Bill <s_bill36.yahoo.co.uk> wrote:
From: s. Bill <s_bill36.yahoo.co.uk>
Subject: [AMBER] ptraj rms
To: "AMBER" <amber.ambermd.org>
Date: Saturday, 13 March, 2010, 15:36
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 - 08:30:03 PST
