Hi, everyone,
When I used "sander" in Amber7 to do the
equilibrium simulation of a specific enzyme with IGB =
0 in the gas phase, I got the below error:
" Frac coord min, max: 0.196482015829824
1.00017622911258
The system has extended beyond
the extent of the virtual box.
Restarting sander will recalculate
a new virtual box with 30 Angstroms
extra on each side, if there is a
restart file for this configuration.
EWALD BOMB in subroutine Routine: map_coords
(ew_force.f)
Atom out of bounds. If a restart has been written,
restarting should resolve the error"
What's the meaning for the error? Which flag can I
revise? Thank you!
Cheers,
Rhett
PS: my input file is as belows:
"md, npt, warm to 300K quickly,
&cntrl
imin = 0, igb = 0,
ntpr = 100, ntwx = 0,
ntc = 2, ntf = 2, ntb = 0,
nstlim = 10000, dt =0.002,
tempi=10.0, temp0 = 300.0, ntt =1, tautp =2.0,
ntp = 0, ntr =1, cut = 10.0
lastrst = 3000000
&end
Restrain the heavy atoms
............................"
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Received on Wed Jun 25 2003 - 03:53:01 PDT
