Hi all
I ran 50 ps of an MD simulation (equilibration phase) using implicit
solvation. However my calculation took 3 days to complete! Is it normal to
take so long? I am really worried because I want to run a production phase
of 1 ns. I wonder if someone could tell me if there is something wrong with
my script or pehaps suggest me modifications to improve it. My system has
around 15000 atoms.
&cntrl
imin=0, ntx=1,
dt=0.002, nstlim=25000, igb=5,
ntpr=100, ntwr=100, ntwx=100, nrespa=2,
ntb=0, scee=1.2, cut=16.0,
ibelly=0, ntt=3, gamma_ln=1.0, ntc=2, ntf=2,
temp0=300.0, tempi=300.0, tol=0.000001,
/
Thanks a lot
Jardas
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Received on Wed Oct 25 2006 - 06:07:29 PDT
