Miło mi to słyszeć. W takim razie czekam na przesyłkę.
Pozdrawiam,
Sławomir Stachura
Wiadomość napisana przez gmx-users-requ...@gromacs.org w dniu 2011-11-25, o
godz. 12:00:
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> 1. QM/MM energies (Jon Mujika)
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Fri, 25 Nov 2011 11:08:34 +0100
> From: Jon Mujika <joni.muj...@ehu.es>
> Subject: [gmx-users] QM/MM energies
> To: gmx-users@gromacs.org
> Message-ID:
> <CAL9Rqyb8SgzFoHKbpNAa=UdTv8VM+NwCDv4+Ka7S2Hg8U9=5...@mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Dear gmx users,
>
> I am performing some QM/MM optimizations using the ORCA interface in
> order to compare the energies of different structures of the same
> system. However, I have some questions related with the energy terms.
>
> In the output file the "potential" and "Quantum Ener." terms are
> printed out. The question is: does the Potential term include the QM
> energy? That is, is the "potential" energy the total QM/MM energy, or
> only the MM part of the total energy? On the other hand, since I am
> using the electronic embedding approach (QMMMscheme=normal in the .mdp
> file), I assume that the QM/MM electrostatic energy is included in the
> QM term. Is that correct? And what about the QM/MM van der Waals
> energy?
>
> I ask so because I try to calculate the potential energy from the
> different terms provided in the output, but I can't reproduce the
> potential energy.
>
> Thanks for you help
>
> Jon
>
>
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