Dear all,
Following the tutorial in AMBER website,in the MD
simulation using belly (at 940th step), the simulation
was stoped with error message
EWALD BOMB in subroutine ewald_list
volume of ucell too big, too many subcells
list grid memory needs to be reallocated, restart
sander
(see input below, I am using AMBER7 on linux machine)
Could you give me some advices how to solve this
problem?
Thanks a lot
TK
# MD with heating to 500K and then cooling down back
to
300K
&cntrl
This is input file:
initial dynamics w/ belly on DNA, model1, 9.0 cut
&cntrl
ntx = 1, irest = 0, ntrx = 1,
ntxo = 1,
ntpr = 10, ntwx = 500, ntwv = 0,
ntwe = 0,
ntf = 2, ntb = 2,
cut = 9.0, nsnb = 10,
ibelly = 1, ntr = 0,
nstlim = 12500,
nscm = 0,
t = 0.0, dt = 0.002,
temp0 = 300.0, tempi = 100.0,
ig = 71277, heat = 0.0,
ntt = 1,
tautp = 0.5,
vlimit = 20.0,
ntp = 1, pres0 = 1.0, comp = 44.6,
taup = 0.5, npscal = 1,
ntc = 2, tol = 0.000001,
nmropt = 1,
&end
&wt
type='TEMP0', istep1=0, istep2=1000,
value1=100.0, value2=300.0,
&end
&wt
type='TEMP0', istep1=1000, istep2=12500,
value1=300.0, value2=300.0,
&end
&wt
type='END',
&end
&rst
iat=0,
&end
Allowing only the water and counterions to move in the
belly
RES 16 2909
END
END
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Received on Mon May 26 2003 - 15:53:01 PDT
