Thank you Bill, but can i do something about this, for example open the
prmtop file or the inpcrd file and 'somehow' find atom 4615 and change
its position?
Or it is much better to change the input file say increase the amount of
conjugate gradient steps, or to remove any restraints for few hundred
steps.
Bill Ross wrote:
>> NSTEP ENERGY RMS GMAX NAME NUMBER
>> 600 -2.6334E+05 9.0868E-01 2.4943E+02 P 4615
>>
>
> In this case, atom 4615 (P) has the greatest force on it.
>
> Bill
>
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Received on Tue Mar 16 2010 - 12:00:02 PDT
