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 <ggro...@gwdg.de> wrote: > [image: Boxbe] <https://www.boxbe.com/overview> This message is eligible > for Automatic Cleanup! (ggro...@gwdg.de) Add cleanup rule > <https://www.boxbe.com/popup?url=https%3A%2F%2Fwww.boxbe.com%2Fcleanup%3Ftoken%3DN7ypIu0aYl4LlveLnVfeDpbLs3D7bYDkzdE1ZzOuOvFz2O9EaqMQx%252B%252Bi5wYpc56jCIopIOdIW67pg8%252BTOEw2xB6bDFZFGZYZu6D6nzboFJgXYT9pXXUlLTlsXDSC2MMAaduF3yOv48Q%253D%26key%3DEZG9X5LQIc35td5Of3IjaqmybUNyBd%252FPpD9qBhVKPLU%253D&tc_serial=22900430570&tc_rand=1305448707&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001> > | More info > <http://blog.boxbe.com/general/boxbe-automatic-cleanup?tc_serial=22900430570&tc_rand=1305448707&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001> > > 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 <padmanisandh...@gmail.com> > To: "gmx-us...@gromacs.org" <gmx-us...@gromacs.org> > Subject: [gmx-users] Dftb as qmmm method with gromacs > Message-ID: > <CAKot8D67Duvc8qCzbqpT_GZD0qxX1-y= > vu7zdhrbfkshtr-...@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 > > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.