Hi all,
I am ruuning a normal constant temperature simulation of small protein(34aa) in
a periodic box of TIP3P waters. The simulation is quite long around
80ns, the problem
is when I want to restart the simulation, my restart file is corrupted!!
When I check, I see that some of the coordinates are above 1000, so it
prints ***********.
The other thing is that when I image and center and strip to view the
traj with VMD, I see jumping in the coordinates, like if it were
moving between boxes!
Here is the inp file:
&cntrl
imin=0,
ntc=2, ntf=2,
cut=12.0,
ntpr=500, ntwx=10000, ntwv=10000,ntwe=500,
nstlim=90000000, dt=0.002,
ntt=1, tempi=300.0, temp0=300.0, tautp=1.0,
ntx=5, irest=1, ntb=2,
ntp=1, PRES0=1, TAUP=1,
nscm=10000,
ntr=0,
&end
Lucas
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Received on Sun Feb 26 2006 - 06:10:09 PST
