> Could anyone help me to get energy minimal value for more than 2
> decimal places, i need atleast 5 decimal places. For example
I highly doubt the molecular mechanics energies have more than 2-3 decimal
places of accuracy in either the model or implementation. (Yes, the
implementation performs all calculations with double floating point math, but
we can't easily validate our implementation to that accuracy.)
Why do you need 5 decimal places? Depending on the force field, we're talking
about kJ/mol or kcal/mol -- in both cases, that's a vanishingly small energy
difference.
Best regards,
-Geoff
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