Dear all users: 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. BASENAME=pyp_qm here is the BASENAME.ORCAINFO file: ! RKS B3LYP/G SV(P) TightSCF Opt here is the md file: integrator = md tinit = 0 dt = 0.001 nsteps = 500 nstcomm = 1 comm_grps = system emtol = 100.0 emstep = 0.001 nstcgsteep = 50 nstxout = 1 nstvout = 1 nstfout = 1 nstlog = 1 nstenergy = 1 nstxtcout = 1 xtc_grps = system energygrps = QMatoms rest_Protein SOL nstlist = 10 ns_type = grid pbc = xyz rlist = 1.0 coulombtype = cut-off rcoulomb = 1.4 epsilon_r = 1 vdwtype = Cut-off rvdw = 1.4 tcoupl = berendsen tc-grps = rest_Protein SOL QMatoms tau_t = 0.1 0.1 0 ; QM atoms are uncoupled ref_t = 300 300 300 Pcoupl = Berendsen pcoupltype = isotropic tau_p = 1.0 compressibility = 4.5e-5 ref_p = 1.0 free_energy = no init_lambda = 0 delta_lambda = 0 QMMM = yes QMMM-grps = QMatoms QMmethod = QMbasis = QMMMscheme = normal QMcharge = -1 CASelectrons = CASorbitals = SH = gen_vel = no gen_temp = 300 gen_seed = 173529 constraints = all-bonds constraint_algorithm = LINCS unconstrained_start = yes shake_tol = 0.0001 lincs_order = 4 lincs_warnangle = 30 morse = no According to the instruction “In the ORCAINFO-file the method, basis set and all other ORCA-specific keywords must be given. (This also means that QMmethod and QMbasis from the mdp-file are ignored).”, the QMmethod and QMbasis are blank, But When grompp grompp_c -f pyp.mdp -c pyp.gro -p pyp.top -n pyp.ndx -o pyp_qm.tpr ………. Fatal error: Invalid QMMM input: 1 groups 0 basissets and 0 methods. How to deal with it? Please help me! thank you!
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