From: Namd Namd (namd_10_at_yahoo.com)
Date: Wed Sep 14 2011 - 09:41:00 CDT
Dear namd people,
I’m confused about assigning the time step  and total simulation time into conf file. I
wanted to run a simulation for 3.5 ns with 0.5 fs time step and 3500 frame. I think the total simulation time
= time step*run . Â So I wrote a conf file
like
Â
firsttimestep     0
timestep          0.5
restartfreq       2000 # every 1 ps
dcdfreq           2000
xstFreq           2000
outputEnergies    2000
outputPressure    2000
outputtiming      2000
run 7000000 Â Â
Â
Then I opened my psf file with vegazz , chose calculate/analysis
and loaded dcd file and saw that
Information:
Start time : 2 ps
Simulation time : 7000 ps
Time step : 2000 fs
Frames : 3500
These are different with my time step  and total simulation time. What is the reason
for this ? Is my conf file wrong ? Could you please help me the learn assigning the time step  and total simulation time ?
Thank you all for the responses.
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