[gmx-users] Dftb as qmmm method with gromacs

[Padmani Sandhu]

Hello Sir,


I have modified the file CMakeCache.txt as suggested by you followed by
make and sudo make install but while running mdrun I am getting the error:

 DFTB: SCC-DFTB mode 3!
  DFTB: PME will be done for QM/MM with QM atoms only, starting from 2nd
SCC iteration (partial PME)
  QM/MM: MM electric field scaled by a factor of 1.000000
  DFTB: empirical dispersion -- with Grimme's DFT-D3



*cannot read file /path/to/skf/dftd3-pars.txt*





*I have exported all the paths as said in the tutorial
"http://cbp.cfn.kit.edu/joomla/index.php/downloads/18-gromacs-with-qm-mm-using-dftb3
<http://cbp.cfn.kit.edu/joomla/index.php/downloads/18-gromacs-with-qm-mm-using-dftb3>".*





*Regards,*

*Padmani*







On Thu, Oct 8, 2015 at 7:04 PM, Groenhof, Gerrit <ggroenh at gwdg.de> wrote:

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>
> Hi,
>
> Instead of the flag to Cmake you could also manually modify CMakeCache.txt
>
> //QM package for QM/MM. Pick one of: none, gaussian, mopac, gamess,
> // orca
> GMX_QMMM_PROGRAM:STRING=dftb
>
> best,
>
> Gerrit
>
>
> Message: 4
> Date: Thu, 8 Oct 2015 09:51:38 +0530
> From: Padmani Sandhu <padmanisandhu09 at gmail.com>
> To: "gmx-users at gromacs.org" <gmx-users at gromacs.org>
> Subject: [gmx-users] Dftb as qmmm method with gromacs
> Message-ID:
>         <CAKot8D67Duvc8qCzbqpT_GZD0qxX1-y=
> vu7ZdhRbfKshTR-01A at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> Hello all,
>
> I want to use dftb as a qmmm method with gromacs as explained in a recent
> research article "
> http://onlinelibrary.wiley.com/doi/10.1002/jcc.24029/abstract". When I am
> trying to compile gromacs-5.0 with dftb using flag " *-DGMX_QMMM_DFTB*",
> the cmake .. command is terminating with the following error:
>
>
> Parse error in command line argument: -DGMX_QMMM_DFTB
> Should be: VAR:type=value
> CMake Error: No cmake script provided.
> CMake Error: Problem processing arguments. Aborting.
>
>
> I have followed all the instructions provided in the manual at website "
>
> http://cbp.cfn.kit.edu/joomla/index.php/downloads/18-gromacs-with-qm-mm-using-dftb3
> ".
>
>
> Please help..!!!
>
>
>
>
> With regards,
>
>
>
> Padmani
>
>
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