On Sat, Sep 03, 2011, tsurma.umich.edu wrote:
>
> Thanks for helping. Atoms 5 and 6 are the second C and N (of the second
> cyanide ion). I have tried ntc=ntf=2, it works perfect. But I need to
> freeze the CN bond as I am calculating the force of the solvent on the
> frozen solute configuration, so I need ntc=ntf=3. I have minimized the
> system and equilibrated with ntc=ntf=2 for a long time and have checked the
> energies as well. But, then I changed it to ntc=ntf=3 and at step=0, it
> gave me the error. I checked the restrt and mdcrd files using vmd, they
> look fine.
>
> I tried to increase the number of water molecules to ~999 and it still
> failed.
>
> Also, shake works fine (ntc=ntf=3) with just one K+CN-.
Can you post the prmtop, coordinate and mdin files that fail? I don't think
we can debug this any further without being able to reproduce the error here.
...thanks...dave
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Received on Sat Sep 03 2011 - 11:30:03 PDT
