> I have tired the simulations from the last good rst file with iwrap=1, but
> in the output file I saw that iwrap is only wrapping first molecule and the
> newly generated rst file still have the ****.
So you may have velocity problems due to bad setup.
Do you have any user-made residues?
Do you see the orders of magnitude of GMAX increasing?
How did you equilibrate? (best to include all mdin files)
If it's not iwrap, usually it's a bad residue definition or bad
equilibration protocol.
Bill
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Received on Wed May 12 2010 - 15:30:05 PDT
