I have done simulation for 200 ps and save the trajectory file every 500 step, so I save every 1 ps in the out put trajectory and I have 200 frams, Is it correct?
mdin file:
imin = 0, irest = 1, ntx = 5,
ntb = 2, pres0 = 1.0, ntp = 1,
taup = 2.0,
cut = 10, ntr = 0,
ntc = 2, ntf = 2,
tempi = 298.0, temp0 = 298.0,
ntt = 1, gamma_ln = 0,
nstlim = 100000, dt = 0.002,
ntpr = 100, ntwx = 500, ntwr = 1000
Now for analysing I want to reduce the frame, insted of using all the 200 frames using 20 frames ( 1/10 ) in 200 ps. how can I do it? can I do it by this command?
trajin *.mdcrd.gz 1 200 10
by the above command the total 200 ps simulation is reduced to 20 ps. (from checking the rmsf result insted of having 200 ps I have 20 ps).
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Received on Mon Jun 28 2010 - 00:00:03 PDT
