Dear Gmx Users, I am trying to run a QM-MM optimization using ORCA and Gromacs 5.1.2 version. I complied gromacs 5.1.2 with ORCA as QM-MM program. Here's the output of CMakeCache.txt file for QM package:
//QM package for QM/MM. Pick one of: none, gaussian, mopac, gamess, // orca GMX_QMMM_PROGRAM:STRING=ORCA When I run the optimizationusing mdrun, I am getting the following error: INIT_EWALD_F_TABLE: scale=905.814328, maxr=2.433000, size=2205 SAVING EWALD TABLE Layer 0 nr of QM atoms 103 QMlevel: RHF/STO-3G ------------------------------------------------------- Program gmx_d, VERSION 5.0 Source code file: /home/Bharat/Documents/gromacs-5.0/src/gromacs/mdlib/qmmm.c, line: 1006 Fatal error: Ab-initio calculation only supported with Gamess, Gaussian or ORCA. For more information and tips for troubleshooting, please check the GROMACS I had previously set the path for ORCA i.e. $ORCA_PATH, but I don't know how to set path for $BASENAME, using set command. I searched the list and found this thread: https://www.mail-archive.com/gromacs.org_gmx-users@maillist.sys.kth.se/msg03280.html But, I am not able to run the first command from this thread: Here's what I get when I execute the first command from the thread: git clone https://gerrit.gromacs.org/gromacs* Initialized empty Git repository in /home/Bharat/gromacs*/.git/ fatal: remote error: Git repository not found Also, I would like to know whether ORCA with gromacs runs the calculation in parallel mode or not? -- *Best Regards* BM -- 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.