Hi,
I just have a question about the rescaling of velocities,
I am using the berendsen algoritm with a TAUPT of 5ps.
This is the input for my dynamic:
&cntrl
imin=0, ntx=7, ntpr=500, ntwr=500, ntwx=500, ntwe=500,
nscm=5000,
ntf=2, ntc=2,
ntb=2, ntp=1, tautp=5.0, taup=5.0,
nstlim=100000, t=0.0, dt=0.002,
cut=9.0,
ntt=1,
irest=1, nmropt=1
&end
&wt type='END', &end
DISANG=cont.dat
Is the velocity rescaled in my case ? if yes, how often?
I didn't write a .mdvel, but i want to extarct the velocity at each
step, is it possible and how?
Thanks a lot for your help,
Josephine
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Received on Fri Jun 05 2009 - 01:11:02 PDT
