Hi
I am running a molecular dynamics calculation:
memory heap 1 mb stack 512 mb global 12 mb
start job
md
system TiO2_md
sd 1000
noshake
fix solute 1 479
free solute 480 482
end
task md optimize
md
system TiO2_md
step 0.001 equil 100 data 10000
shake 482
fix solute 1 479
free solute 480 482
print step 100 stat 100 extra energy topol
update pairs 5 long 5
record coord 1
end
task md dynamics
analyze
system TiO2_md
file TiO2_md.trj
copy TiO2.crd
end
task analyze
but I encountered with the following error:
0:Deviation too large solute 485
could anybody let me know how to fix the problem?
I appreciate any comment.
Thanks
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