Dear Amber
I am doing a protein ligand complex simulation
I am trying it to do in NPT ensemble. I restrained and did the constant
temperature equilibration.
I kept the restrain force constant as 100 for the solute molecule .
when I did the same for the constant pressure in the second step the
equilibration is stopped in the middle by saying the error
vlimit exceeded for step 79248; vmax = 29.6169
vlimit exceeded for step 79254; vmax = 539.7187
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 0 864 1810 1811
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
I have read in the discussions that one way is to reduce the force constant
so i reduced it to
50 , the equilibration is going on till the specified picoseconds.
I would like to know is there any thing else I should take care , what does
the error really mean
How can I fix that for the same force constant , I can understand the
problem is with the 864 , 1810 1811 atoms am i right
how to fix this issue or decreasing the force constant and continuing the
simulation is acceptable.
thank you
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Received on Wed May 07 2014 - 07:30:07 PDT
