According to http://wwwuser.gwdg.de/~ggroenh/qmmm.html#code, I want to build qm/mm calculation by using gromacs 4.5.3 + orca 2.8.0. I set up the BASENAME, ORCA_PATH and BASENAME.ORCAINFO as told in the instruction. When BASENAME.ORCAINFO has no coordinates of QMatoms, the mdrun showns " Back Off! I just backed up md.log to ./#md.log.1# Getting Loaded... Reading file pyp_qm.tpr, VERSION 4.5.3 (double precision) Loaded with Money QM/MM calculation requested. there we go! Layer 0 nr of QM atoms 22 QMlevel: RHF/3-21G /home/user/orca_x86_64_exe_r2131/home/user/orca_x86_64_exe_r2131... orca initialised... Back Off! I just backed up ener.edr to ./#ener.edr.1# starting mdrun 'PHOTOACTIVE YELLOW PROTEIN in water' 500 steps, 0.5 ps. Calling '/home/user/orca_x86_64_exe_r2131/orca pyp_qm.inp >> pyp_qm.out' No atoms to convert in Cartesian2Internal" ……… When BASENAME.ORCAINFO has coordinates of QMatoms, such as " !RKS BP RI SV(P) SV/J TightSCF Opt * xyz -1 2 O 29.8300000 35.2700000 32.7900000 H 30.0700000 34.9700000 34.6300000 C 31.5600000 34.7800000 32.3000000 LA 31.7400000 34.8400000 30.8800000 ....... mdrun shows :Back Off! I just backed up md.log to ./#md.log.1# Getting Loaded... Reading file pyp_qm.tpr, VERSION 4.5.3 (double precision) Loaded with Money QM/MM calculation requested. there we go! Layer 0 nr of QM atoms 22 QMlevel: RHF/3-21G /home/user/orca_x86_64_exe_r2131/home/user/orca_x86_64_exe_r2131... orca initialised... Back Off! I just backed up traj.trr to ./#traj.trr.1# Back Off! I just backed up traj.xtc to ./#traj.xtc.1# Back Off! I just backed up ener.edr to ./#ener.edr.1# starting mdrun 'PHOTOACTIVE YELLOW PROTEIN in water' 500 steps, 0.5 ps. Calling '/home/user/orca_x86_64_exe_r2131/orca pyp_qm.inp >> pyp_qm.out' Unless this is specifically allowed this means that the basis set is not available for this element - Aborting the run ------------------------------------------------------- Program mdrun_p, VERSION 4.5.3 Source code file: qm_orca.c, line: 409 Fatal error: Call to '/home/user/orca_x86_64_exe_r2131/orca pyp_qm how to write the BASENAME.ORCAINFO? how to deal with LA in the gromacs for ORCA calculation?
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
