[gmx-users] Re: gmx-users Digest, Vol 91, Issue 184

[Sławomir Stachura]

Miło mi to słyszeć. W takim razie czekam na przesyłkę.
Pozdrawiam, 
    Sławomir Stachura


Wiadomość napisana przez gmx-users-request at gromacs.org w dniu 2011-11-25, o godz. 12:00:

> Send gmx-users mailing list submissions to
> 	gmx-users at gromacs.org
> 
> To subscribe or unsubscribe via the World Wide Web, visit
> 	http://lists.gromacs.org/mailman/listinfo/gmx-users
> or, via email, send a message with subject or body 'help' to
> 	gmx-users-request at gromacs.org
> 
> You can reach the person managing the list at
> 	gmx-users-owner at gromacs.org
> 
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of gmx-users digest..."
> 
> 
> Today's Topics:
> 
>   1. QM/MM energies (Jon Mujika)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Fri, 25 Nov 2011 11:08:34 +0100
> From: Jon Mujika <joni.mujika at ehu.es>
> Subject: [gmx-users] QM/MM energies
> To: gmx-users at gromacs.org
> Message-ID:
> 	<CAL9Rqyb8SgzFoHKbpNAa=UdTv8VM+NwCDv4+Ka7S2Hg8U9=56w at 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
> 
> 
> ------------------------------
> 
> -- 
> gmx-users mailing list
> gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> 
> End of gmx-users Digest, Vol 91, Issue 184
> ******************************************