Dear Amber users
I am facing some problem in restart files while doing production. I am
running 1ns simulation and my input is like this
production - GB - igb8 -
&cntrl
imin=0, irest=1,
ntx=5,
nstlim=500000,
dt=0.002,
ntc=2, ntf=2,
igb=8,iwrap=0,
ntpr=500, ntwx=500,
ntwr=500,
ntt=3,
gamma_ln=2.0,
temp0=300.0
/
Hold my protein name
fixed
5.0
RES 1
94
END
END
but am getting errors like this if i go for further simulation using the
previous rst
I could not understand line 899 :
************ 870.6541615 -26.0313910-578.9666518 33.3247032-364.7185505
*s in the inpcrd file often indicate an overflow of the Fortran format used
to store coordinates in the inpcrd/restart files. This often happens when
particles diffuse very far away from each other. Make sure you are removing
center-of-mass translation (nscm /= 0) or check if you have multiple, mobile
molecules that have diffused very far away from each other. This condition
is
highly unusual for non-periodic simulations.
after that I have gone through amber discussion mail. And I gave the
command iwrap=o but still am facing the same problem.
Can anybody please advise on this regard
Thanks in advance
Sincerely
ShilpaT
Sincerely
Shilpa T
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Received on Fri Mar 14 2014 - 00:00:02 PDT
