Dear Gerrit, Hitch-hiking with a related issue. I saw on your presentation for the Stanford workshop that GMX can work with DFTB. Is this just planned?
Ran. ggroenh wrote: >> -------------------------------------- >> >> Message: 1 >> Date: Tue, 20 May 2008 12:52:41 +0200 >> From: "Ramon Crehuet" <[EMAIL PROTECTED]> >> Subject: [gmx-users] QM/MM compilation >> To: [email protected] >> Message-ID: >> <[EMAIL PROTECTED]> >> Content-Type: text/plain; charset="iso-8859-1" >> >> Dear all, >> I would like to install the QM/MM support for gromacs 3.3. According to >> the wiki page I should follow the instructions in: >> http://www.mpibpc.mpg.de/groups/grubmueller/start/people/ggroenh/qmmm.html >> >> where it says that: >> "From version 3.3 onwards, the default gromacs distributions support >> QM/MM." >> I assume that I need to compile gromacs configuring --with-qmmm-mopac >> and >> then do I need libmopac.a as well? Where should I put it? >> Is there any document with detailed information on the compilation >> process? > > Configure with > > --with-qmmm-gaussian > --with-qmmm-gamess > > or > > --with-qmmm-mopac > > for qm/mm with the respective packages. > Mopac2007 is not supported, only mopac7, the last release of the > public domain version. > You need to compile all sources, link them up in a library, and use > the LDFLAGS and LIBS to let the configure script know where to find > the libraries. > > We have experimented with ifort and f2c/gcc to compile mopac. Reliable > results were obtained only with f2c and a 32 bit gcc compiler. > > > Hope this helps, > > > Gerrit > _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
