On Thu, May 09, 2013, Mary Varughese wrote:
> But after a 4-5ns, the ligand strats unbinding and later completely
> withdrawn from the dna.
>From your mail, there is no real evidence that this is an incorrect result.
It is not uncommon to see things like this. You probably need to examine
different starting configuations, maybe different parameterization of the
ligand force field; maybe just recognize that biomolecular simualtions are far
from perfect.
Of course, there could be errors in your input or in the programs themselves,
but it generally takes a lot of experimentation and debugging to find these.
....dac
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Received on Thu May 09 2013 - 06:30:03 PDT
