Dear Amber,
I was trying to get random initial velocities for atoms (using AMBER
9) based on date and time:
Manual amber10 page 30
> If ig=-1, the random seed will be based on the current date and time, and hence will be different for every run.
My input:
50 ps MD equilibration NVT
&cntrl
irest=0,ntx=1,
nstlim=50000,dt=0.001,
temp0=300.0,ntt=1,tautp=1.0,ig=-1,tempi=300.0,
ntc=2,ntf=2,
cut=9,
ntpr=10000,ntwx=0,ntwv=0,ntwe=0,iwrap=1
&end
Problem:
to me it seems that the initial velocities are identical when
comparing different runs when having ig=-1
since the temperature at step 0 remains exactly the same.
If I manually change ig=SOME POSITIVE NUMBER
the velocity at step 0 is changing (as it should).
Could somebody check this? The program was compiled using ifort .
Terveisin Markus
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Received on Wed Dec 17 2008 - 01:09:05 PST
