[gmx-users] Dftb as qmmm method with gromacs
padmanisandhu09 at gmail.com
Fri Oct 9 07:03:35 CEST 2015
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
On Thu, Oct 8, 2015 at 7:04 PM, Groenhof, Gerrit <ggroenh at gwdg.de> wrote:
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> 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
> 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
> 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 "
> Please help..!!!
> With regards,
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