in addition, how to write ORCAINFO? Is my file right?
! RKS B3LYP/G SV(P) TightSCF Opt or RKS B3LYP/G SV(P) TightSCF Opt --- 11年11月7日，周一, Gerrit Groenhof <ggro...@gwdg.de> 写道： 发件人: Gerrit Groenhof <ggro...@gwdg.de> 主题: [gmx-users] Re 1. orca and qm/mm (xi zhao) 收件人: gmx-users@gromacs.org 日期: 2011年11月7日,周一,下午9:23 Try to remove these lines, or put something there. The input is ignored, but since strings are used as input (for use in multui-layer oniom), leaving blank causes an error. Gerrit On 7 Nov 2011, at 14:21, gmx-users-requ...@gromacs.org wrote: > Send gmx-users mailing list submissions to > gmx-users@gromacs.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://lists.gromacs.org/mailman/listinfo/gmx-users > or, via email, send a message with subject or body 'help' to > gmx-users-requ...@gromacs.org > > You can reach the person managing the list at > gmx-users-ow...@gromacs.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of gmx-users digest..." > > > Today's Topics: > > 1. orca and qm/mm (xi zhao) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 7 Nov 2011 20:54:04 +0800 (CST) > From: xi zhao <zhaoxiitc2...@yahoo.com.cn> > Subject: [gmx-users] orca and qm/mm > To: gmx-users@gromacs.org > Message-ID: > <1320670444.82465.yahoomailclas...@web15103.mail.cnb.yahoo.com> > Content-Type: text/plain; charset="utf-8" > > 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! > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://lists.gromacs.org/pipermail/gmx-users/attachments/20111107/8c5c63c5/attachment-0004.html > > ------------------------------ > > -- > 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! > > End of gmx-users Digest, Vol 91, Issue 36 > ***************************************** -- 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
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