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 . So I wrote a conf file
like
firsttimestep 0
timestep 0.5
restartfreq 2000 # every 1 ps
dcdfreq 2000
xstFreq 2000
outputEnergies 2000
outputPressure 2000
outputtiming 2000
run 7000000
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.
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:57:44 CST