>> WARNING: There is a bond of 30.500389 angstroms between:
>> ------- .R<RA3 712>.A<N7 16> and .R<RA3 712>.A<C5 17>
> I removed the short contacts
What about the long bonds?
> and the minimisation
> and equillibration showed no error. But the simulation blew up in the
> very first step.
What equilibration did you do? I forget if you sent them already, but
I would have to see mdin files for equil and production to guess what's up.
> I have tried varying the solvent box sizes (increase) but then the
> minimization itself blows up.
What were your original and second box clearances?
Bill
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Received on Fri Oct 23 2009 - 11:00:02 PDT
