Dear amber usrs
I am trying to do MD on a quite big protein roughly
~200 AA residues. I am getting this error in the
md.ntr.in part
NMR restraints for step 0
Energy (this step): Bond = 0.000 Angle =
0.000 Torsion = 0.000
Energy (tot. run) : Bond = 0.000 Angle =
0.000 Torsion = 0.000
DEVIATIONS: Target=(r2+r3)/2
Target = closer of r2/r3
This step Entire run This
step Entire run
ave. rms ave. rms ave.
rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000
Torsion 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000
===============================================================================
vlimit exceeded for step 0; vmax = 15176.441
COORDINATE RESETTING CANNOT BE ACCOMPLISHED,
DEVIATION IS TOO LARGE
NITER, NIT, LL, I AND J ARE : 0 0 13 33
35
FATAL ERROR
i have tried to run the input by increasing the vlimit
it didn't helped me. then i tried by reducing the
weight, it also didn't worked. is it advisable to
change the *.h file in amber to increase the max no of
bp
Thanks for ur kind help
Sincerely
Raja Swaminathan
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Received on Mon Nov 24 2003 - 14:53:00 PST
