On Mon, Sep 23, 2013 at 2:40 PM, Jong Wha Lee wrote:
> Dear Vitaly,
>
>
>
> Thank you for your suggestion.
>
>
>
> I have also tried calculating interaction energies by specifying energygrps
> in .mdp file, but calculated energies deviate greatly from QM calculated
> energies and experimental resu
Dear Vitaly,
Thank you for your suggestion.
I have also tried calculating interaction energies by specifying energygrps
in .mdp file, but calculated energies deviate greatly from QM calculated
energies and experimental results. I suspect that the structure of each
component in complex diffe
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